[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

C100H132N30O37 — CID 157254496

IUPAC[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)Nc1nc2c(ncn2COC(COC(C)=O)COC(C)=O)c(=O)[nH]1.CC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(N)=O)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C24H30N6O8.C22H28N6O7.C15H23N7O6.C15H19N5O7.C13H17NO4.C11H15N5O5/c1-14(2)18(27-24(34)37-9-16-7-5-4-6-8-16)22(33)36-11-17(10-35-15(3)31)38-13-30-12-26-19-20(30)28-23(25)29-21(19)32;1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30;1-7(2)9(19-15(17)26)13(25)27-4-8(3-23)28-6-22-5-18-10-11(22)20-14(16)21-12(10)24;1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,27,34)(H3,25,28,29,32);3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30);5,7-9,23H,3-4,6H2,1-2H3,(H3,17,19,26)(H3,16,20,21,24);6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)/t17?,18-;15?,16-;8?,9-;;11-;/m000.0./s1
InChIKeyAWSOHSVAMNSMQJ-ADVHFGDMSA-N
MW2346.33 g/mol
LogP0.07
Rot. Bonds51

About [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 157254496) has the molecular formula C100H132N30O37 and a molecular weight of 2346.33 g/mol. Its IUPAC name is [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID157254496
Molecular FormulaC100H132N30O37
Molecular Weight2346.33 g/mol
Exact Mass2344.94
IUPAC Name[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)Nc1nc2c(ncn2COC(COC(C)=O)COC(C)=O)c(=O)[nH]1.CC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(N)=O)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C24H30N6O8.C22H28N6O7.C15H23N7O6.C15H19N5O7.C13H17NO4.C11H15N5O5/c1-14(2)18(27-24(34)37-9-16-7-5-4-6-8-16)22(33)36-11-17(10-35-15(3)31)38-13-30-12-26-19-20(30)28-23(25)29-21(19)32;1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30;1-7(2)9(19-15(17)26)13(25)27-4-8(3-23)28-6-22-5-18-10-11(22)20-14(16)21-12(10)24;1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,27,34)(H3,25,28,29,32);3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30);5,7-9,23H,3-4,6H2,1-2H3,(H3,17,19,26)(H3,16,20,21,24);6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)/t17?,18-;15?,16-;8?,9-;;11-;/m000.0./s1
InChIKeyAWSOHSVAMNSMQJ-ADVHFGDMSA-N
XLogP0.07
TPSA949.38 Ų
H-Bond Donors19
H-Bond Acceptors55
Rotatable Bonds51
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.33
LogP ≤ 50.07
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 157254496) is [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is CC(=O)Nc1nc2c(ncn2COC(COC(C)=O)COC(C)=O)c(=O)[nH]1.CC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)[C@H](NC(N)=O)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is AWSOHSVAMNSMQJ-ADVHFGDMSA-N. The full InChI is InChI=1S/C24H30N6O8.C22H28N6O7.C15H23N7O6.C15H19N5O7.C13H17NO4.C11H15N5O5/c1-14(2)18(27-24(34)37-9-16-7-5-4-6-8-16)22(33)36-11-17(10-35-15(3)31)38-13-30-12-26-19-20(30)28-23(25)29-21(19)32;1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30;1-7(2)9(19-15(17)26)13(25)27-4-8(3-23)28-6-22-5-18-10-11(22)20-14(16)21-12(10)24;1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23;1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10;1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,27,34)(H3,25,28,29,32);3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30);5,7-9,23H,3-4,6H2,1-2H3,(H3,17,19,26)(H3,16,20,21,24);6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24);3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16);4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)/t17?,18-;15?,16-;8?,9-;;11-;/m000.0./s1.
What are the key properties of [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 2346.33 g/mol, XLogP of 0.07, 51 rotatable bonds, 19 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-3-acetyloxypropyl] acetate;[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] acetate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-2-(carbamoylamino)-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 157254496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).