2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

C34H44N10O13 — CID 165088795

IUPAC2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1
InChIInChI=1S/C20H25N5O8.C14H19N5O5/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)18(33-14)25-17-13(6-22-19(21)23-17)24(20(25)29)7-12-4-5-12;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h6,12,14-16,18H,4-5,7-8H2,1-3H3,(H2,21,22,23);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t14-,15+,16-,18-;8-,9+,10-,12-/m11/s1
InChIKeyWIVPZMCDJAIZJQ-TUDKQSJMSA-N
MW800.78 g/mol
LogP-1.89
Rot. Bonds11

About 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 165088795) has the molecular formula C34H44N10O13 and a molecular weight of 800.78 g/mol. Its IUPAC name is 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID165088795
Molecular FormulaC34H44N10O13
Molecular Weight800.78 g/mol
Exact Mass800.31
IUPAC Name2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1
InChIInChI=1S/C20H25N5O8.C14H19N5O5/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)18(33-14)25-17-13(6-22-19(21)23-17)24(20(25)29)7-12-4-5-12;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h6,12,14-16,18H,4-5,7-8H2,1-3H3,(H2,21,22,23);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t14-,15+,16-,18-;8-,9+,10-,12-/m11/s1
InChIKeyWIVPZMCDJAIZJQ-TUDKQSJMSA-N
XLogP-1.89
TPSA315.51 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.78
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (CID 165088795) is 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1.
What is the InChIKey of 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is WIVPZMCDJAIZJQ-TUDKQSJMSA-N. The full InChI is InChI=1S/C20H25N5O8.C14H19N5O5/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)18(33-14)25-17-13(6-22-19(21)23-17)24(20(25)29)7-12-4-5-12;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h6,12,14-16,18H,4-5,7-8H2,1-3H3,(H2,21,22,23);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t14-,15+,16-,18-;8-,9+,10-,12-/m11/s1.
What are the key properties of 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?
2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 800.78 g/mol, XLogP of -1.89, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one;[(2R,3S,4R,5R)-3,4-diacetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 165088795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).