[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide

C60H85N15O16 — CID 159362393

IUPAC[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide
SMILESCC(=O)Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1.CCC(C)[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.CC[C@H](C)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC3CC3)c3cnc(NC(C)=O)nc32)O1.CC[C@H](O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H29N5O5.C16H23N5O4.C12H20O5.C11H13N5O2/c1-5-11(2)16-8-17(30-13(4)28)19(31-16)26-18-15(9-22-20(24-18)23-12(3)27)25(21(26)29)10-14-6-7-14;1-2-10(22)12-5-11(23)14(25-12)21-13-9(6-18-15(17)19-13)20(16(21)24)7-8-3-4-8;1-5-7(2)10-6-11(15-8(3)13)12(17-10)16-9(4)14;1-6(17)13-10-12-4-8-9(14-10)15-11(18)16(8)5-7-2-3-7/h9,11,14,16-17,19H,5-8,10H2,1-4H3,(H,22,23,24,27);6,8,10-12,14,22-23H,2-5,7H2,1H3,(H2,17,18,19);7,10-12H,5-6H2,1-4H3;4,7H,2-3,5H2,1H3,(H2,12,13,14,15,17,18)/t11-,16-,17+,19+;10-,11+,12-,14+;7?,10-,11+,12?;/m000./s1
InChIKeyLIRWTVSAMNFTIA-XQQSCLQGSA-N
MW1272.43 g/mol
LogP4.36
Rot. Bonds19

About [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide

[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide (PubChem CID 159362393) has the molecular formula C60H85N15O16 and a molecular weight of 1272.43 g/mol. Its IUPAC name is [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide.

Molecular Properties

Compound Name[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide
PubChem CID159362393
Molecular FormulaC60H85N15O16
Molecular Weight1272.43 g/mol
Exact Mass1271.63
IUPAC Name[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide
SMILESCC(=O)Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1.CCC(C)[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.CC[C@H](C)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC3CC3)c3cnc(NC(C)=O)nc32)O1.CC[C@H](O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)O1
InChIInChI=1S/C21H29N5O5.C16H23N5O4.C12H20O5.C11H13N5O2/c1-5-11(2)16-8-17(30-13(4)28)19(31-16)26-18-15(9-22-20(24-18)23-12(3)27)25(21(26)29)10-14-6-7-14;1-2-10(22)12-5-11(23)14(25-12)21-13-9(6-18-15(17)19-13)20(16(21)24)7-8-3-4-8;1-5-7(2)10-6-11(15-8(3)13)12(17-10)16-9(4)14;1-6(17)13-10-12-4-8-9(14-10)15-11(18)16(8)5-7-2-3-7/h9,11,14,16-17,19H,5-8,10H2,1-4H3,(H,22,23,24,27);6,8,10-12,14,22-23H,2-5,7H2,1H3,(H2,17,18,19);7,10-12H,5-6H2,1-4H3;4,7H,2-3,5H2,1H3,(H2,12,13,14,15,17,18)/t11-,16-,17+,19+;10-,11+,12-,14+;7?,10-,11+,12?;/m000./s1
InChIKeyLIRWTVSAMNFTIA-XQQSCLQGSA-N
XLogP4.36
TPSA400.26 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.43
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide?
The IUPAC name of [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide (CID 159362393) is [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide.
What is the SMILES notation for [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide?
The canonical SMILES for [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide is CC(=O)Nc1ncc2c(n1)[nH]c(=O)n2CC1CC1.CCC(C)[C@@H]1C[C@@H](OC(C)=O)C(OC(C)=O)O1.CC[C@H](C)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC3CC3)c3cnc(NC(C)=O)nc32)O1.CC[C@H](O)[C@@H]1C[C@@H](O)[C@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)O1.
What is the InChIKey of [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide?
The InChIKey is LIRWTVSAMNFTIA-XQQSCLQGSA-N. The full InChI is InChI=1S/C21H29N5O5.C16H23N5O4.C12H20O5.C11H13N5O2/c1-5-11(2)16-8-17(30-13(4)28)19(31-16)26-18-15(9-22-20(24-18)23-12(3)27)25(21(26)29)10-14-6-7-14;1-2-10(22)12-5-11(23)14(25-12)21-13-9(6-18-15(17)19-13)20(16(21)24)7-8-3-4-8;1-5-7(2)10-6-11(15-8(3)13)12(17-10)16-9(4)14;1-6(17)13-10-12-4-8-9(14-10)15-11(18)16(8)5-7-2-3-7/h9,11,14,16-17,19H,5-8,10H2,1-4H3,(H,22,23,24,27);6,8,10-12,14,22-23H,2-5,7H2,1H3,(H2,17,18,19);7,10-12H,5-6H2,1-4H3;4,7H,2-3,5H2,1H3,(H2,12,13,14,15,17,18)/t11-,16-,17+,19+;10-,11+,12-,14+;7?,10-,11+,12?;/m000./s1.
What are the key properties of [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide?
[(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide has a molecular weight of 1272.43 g/mol, XLogP of 4.36, 19 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-[2-acetamido-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-5-[(2S)-butan-2-yl]oxolan-3-yl] acetate;[(3R,5S)-2-acetyloxy-5-butan-2-yloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]purin-8-one;N-[7-(cyclopropylmethyl)-8-oxo-9H-purin-2-yl]acetamide is sourced from PubChem (CID 159362393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).