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

C22H29N7O4S — CID 70675983

IUPAC1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29N7O4S/c1-2-13-6-3-4-7-14(13)28-22(32)24-8-5-9-34-10-15-17(30)18(31)21(33-15)29-12-27-16-19(23)25-11-26-20(16)29/h3-4,6-7,11-12,15,17-18,21,30-31H,2,5,8-10H2,1H3,(H2,23,25,26)(H2,24,28,32)/t15-,17-,18-,21-/m1/s1
InChIKeyZUAVYNGHCLODQP-QTQZEZTPSA-N
MW487.59 g/mol
LogP1.54
Rot. Bonds9

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

1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea (PubChem CID 70675983) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 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-(2-ethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea
PubChem CID70675983
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea
SMILESCCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H29N7O4S/c1-2-13-6-3-4-7-14(13)28-22(32)24-8-5-9-34-10-15-17(30)18(31)21(33-15)29-12-27-16-19(23)25-11-26-20(16)29/h3-4,6-7,11-12,15,17-18,21,30-31H,2,5,8-10H2,1H3,(H2,23,25,26)(H2,24,28,32)/t15-,17-,18-,21-/m1/s1
InChIKeyZUAVYNGHCLODQP-QTQZEZTPSA-N
XLogP1.54
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.54
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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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-(2-ethylphenyl)urea?
The IUPAC name of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea (CID 70675983) is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea.
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-(2-ethylphenyl)urea?
The canonical SMILES for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea is CCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[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-(2-ethylphenyl)urea?
The InChIKey is ZUAVYNGHCLODQP-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H29N7O4S/c1-2-13-6-3-4-7-14(13)28-22(32)24-8-5-9-34-10-15-17(30)18(31)21(33-15)29-12-27-16-19(23)25-11-26-20(16)29/h3-4,6-7,11-12,15,17-18,21,30-31H,2,5,8-10H2,1H3,(H2,23,25,26)(H2,24,28,32)/t15-,17-,18-,21-/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-(2-ethylphenyl)urea?
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(2-ethylphenyl)urea has a molecular weight of 487.59 g/mol, XLogP of 1.54, 9 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-(2-ethylphenyl)urea is sourced from PubChem (CID 70675983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).