1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea

C20H25N7O4S — CID 70678103

IUPAC1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O4S/c21-17-14-18(24-10-23-17)27(11-25-14)19-16(29)15(28)13(31-19)9-32-8-4-7-22-20(30)26-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,28-29H,4,7-9H2,(H2,21,23,24)(H2,22,26,30)/t13-,15-,16-,19-/m1/s1
InChIKeyQXFPNNTUVJVVLF-NVQRDWNXSA-N
MW459.53 g/mol
LogP0.97
Rot. Bonds8

About 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea

1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea (PubChem CID 70678103) has the molecular formula C20H25N7O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
PubChem CID70678103
Molecular FormulaC20H25N7O4S
Molecular Weight459.53 g/mol
Exact Mass459.17
IUPAC Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H25N7O4S/c21-17-14-18(24-10-23-17)27(11-25-14)19-16(29)15(28)13(31-19)9-32-8-4-7-22-20(30)26-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,28-29H,4,7-9H2,(H2,21,23,24)(H2,22,26,30)/t13-,15-,16-,19-/m1/s1
InChIKeyQXFPNNTUVJVVLF-NVQRDWNXSA-N
XLogP0.97
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CV-1808
CID 6917803
Gs-9667
CID 11561692
Benzyladenosine
CID 92208
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
(125I)Apnea
CID 4397
5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5'-Deoxyadenosine
CID 56951879
N(6)-Phenyladenosine
CID 101430
Apnea
CID 9952135
N6-(2-Phenylethyl)adenosine
CID 9929340
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
CID 44776615
5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Methyl)amino]-5'-Deoxyadenosine
CID 57384118
(2R,3R,4S,5R)-2-(6-amino-2-(benzylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 15571954

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea (CID 70678103) is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea?
The InChIKey is QXFPNNTUVJVVLF-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H25N7O4S/c21-17-14-18(24-10-23-17)27(11-25-14)19-16(29)15(28)13(31-19)9-32-8-4-7-22-20(30)26-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,28-29H,4,7-9H2,(H2,21,23,24)(H2,22,26,30)/t13-,15-,16-,19-/m1/s1.
What are the key properties of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea?
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea has a molecular weight of 459.53 g/mol, XLogP of 0.97, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-phenylurea is sourced from PubChem (CID 70678103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).