[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate

C22H29N5O7S — CID 11477684

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(NC3CCCCC3)nc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H29N5O7S/c1-11(28)31-9-15-17(32-12(2)29)18(33-13(3)30)21(34-15)27-19-16(20(35)24-10-23-19)26-22(27)25-14-7-5-4-6-8-14/h10,14-15,17-18,21H,4-9H2,1-3H3,(H,25,26)(H,23,24,35)/t15-,17-,18-,21-/m1/s1
InChIKeyDFXXRLRVUDWFPY-QTQZEZTPSA-N
MW507.57 g/mol
LogP2.56
Rot. Bonds7

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 11477684) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID11477684
Molecular FormulaC22H29N5O7S
Molecular Weight507.57 g/mol
Exact Mass507.18
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(NC3CCCCC3)nc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H29N5O7S/c1-11(28)31-9-15-17(32-12(2)29)18(33-13(3)30)21(34-15)27-19-16(20(35)24-10-23-19)26-22(27)25-14-7-5-4-6-8-14/h10,14-15,17-18,21H,4-9H2,1-3H3,(H,25,26)(H,23,24,35)/t15-,17-,18-,21-/m1/s1
InChIKeyDFXXRLRVUDWFPY-QTQZEZTPSA-N
XLogP2.56
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 11785232
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(ethylamino)-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 20592056
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3922245
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolan-2-yl]methyl acetate
CID 57025849
[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate
CID 154716339
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate (CID 11477684) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(NC3CCCCC3)nc3c(=S)nc[nH]c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is DFXXRLRVUDWFPY-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-11(28)31-9-15-17(32-12(2)29)18(33-13(3)30)21(34-15)27-19-16(20(35)24-10-23-19)26-22(27)25-14-7-5-4-6-8-14/h10,14-15,17-18,21H,4-9H2,1-3H3,(H,25,26)(H,23,24,35)/t15-,17-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 507.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11477684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).