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

C21H29N5O7S — CID 11785232

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCNc1nc2c(=S)nc[nH]c2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29N5O7S/c1-5-6-7-8-22-21-25-15-18(23-10-24-19(15)34)26(21)20-17(32-13(4)29)16(31-12(3)28)14(33-20)9-30-11(2)27/h10,14,16-17,20H,5-9H2,1-4H3,(H,22,25)(H,23,24,34)/t14-,16-,17-,20-/m1/s1
InChIKeyJMRCXPHCCALSFE-WVSUBDOOSA-N
MW495.56 g/mol
LogP2.41
Rot. Bonds10

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 11785232) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID11785232
Molecular FormulaC21H29N5O7S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCNc1nc2c(=S)nc[nH]c2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H29N5O7S/c1-5-6-7-8-22-21-25-15-18(23-10-24-19(15)34)26(21)20-17(32-13(4)29)16(31-12(3)28)14(33-20)9-30-11(2)27/h10,14,16-17,20H,5-9H2,1-4H3,(H,22,25)(H,23,24,34)/t14-,16-,17-,20-/m1/s1
InChIKeyJMRCXPHCCALSFE-WVSUBDOOSA-N
XLogP2.41
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 11477684
[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
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975
[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-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate
CID 131874496
[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 147221152

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate (CID 11785232) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-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-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate is CCCCCNc1nc2c(=S)nc[nH]c2n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is JMRCXPHCCALSFE-WVSUBDOOSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-5-6-7-8-22-21-25-15-18(23-10-24-19(15)34)26(21)20-17(32-13(4)29)16(31-12(3)28)14(33-20)9-30-11(2)27/h10,14,16-17,20H,5-9H2,1-4H3,(H,22,25)(H,23,24,34)/t14-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 495.56 g/mol, XLogP of 2.41, 10 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-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).