[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C93H127N33O34 — CID 162244840

About [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 162244840) has the molecular formula C93H127N33O34 and a molecular weight of 2251.24 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 162244840
• Molecular Formula: C93H127N33O34
• Molecular Weight: 2251.24 g/mol
• Exact Mass: 2249.92
• IUPAC Name: [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(=O)OCC(COC(=O)C(NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CCOC1(C)OCC(OCn2cnc3c(=O)[nH]c(N)nc32)CO1.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
• InChI: InChI=1S/C24H30N6O8.C22H28N6O7.C14H22N6O5.C13H19N5O5.C11H15N5O5.C9H13N5O4/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(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;1-3-21-13(2)22-4-8(5-23-13)20-7-18-6-15-9-10(18)16-12(14)17-11(9)19;1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/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);5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);6,8H,3-5,7H2,1-2H3,(H3,14,16,17,19);4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19);3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
• InChIKey: ZXEQDCKMZJAPQE-UHFFFAOYSA-N
• XLogP: -3.37
• TPSA: 955.94 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 59
• Rotatable Bonds: 47
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.24
LogP ≤ 5	-3.37
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 162244840) is [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(=O)OCC(COC(=O)C(NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.CCOC1(C)OCC(OCn2cnc3c(=O)[nH]c(N)nc32)CO1.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.

What is the InChIKey of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is ZXEQDCKMZJAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O8.C22H28N6O7.C14H22N6O5.C13H19N5O5.C11H15N5O5.C9H13N5O4/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(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;1-3-21-13(2)22-4-8(5-23-13)20-7-18-6-15-9-10(18)16-12(14)17-11(9)19;1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/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);5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);6,8H,3-5,7H2,1-2H3,(H3,14,16,17,19);4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19);3,5,15-16H,1-2,4H2,(H3,10,12,13,17).

What are the key properties of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?

[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 2251.24 g/mol, XLogP of -3.37, 47 rotatable bonds, 20 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate;2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[(2-ethoxy-2-methyl-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one;[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] 2-amino-3-methylbutanoate;[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 162244840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).