1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea

C18H25N7O4 — CID 14999743

IUPAC1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNC(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H25N7O4/c1-3-4-5-6-7-11-23-15(19)12-16(24-11)25(9-22-12)17-14(27)13(26)10(29-17)8-21-18(28)20-2/h9-10,13-14,17,26-27H,3-5,8H2,1-2H3,(H2,19,23,24)(H2,20,21,28)/t10-,13-,14-,17-/m1/s1
InChIKeyOSTXQEXLPPTHSC-IWCJZZDYSA-N
MW403.44 g/mol
LogP-0.50
Rot. Bonds5

About 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea

1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea (PubChem CID 14999743) has the molecular formula C18H25N7O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
PubChem CID14999743
Molecular FormulaC18H25N7O4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
SMILESCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNC(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C18H25N7O4/c1-3-4-5-6-7-11-23-15(19)12-16(24-11)25(9-22-12)17-14(27)13(26)10(29-17)8-21-18(28)20-2/h9-10,13-14,17,26-27H,3-5,8H2,1-2H3,(H2,19,23,24)(H2,20,21,28)/t10-,13-,14-,17-/m1/s1
InChIKeyOSTXQEXLPPTHSC-IWCJZZDYSA-N
XLogP-0.50
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea with MolForge

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Launch Full Analysis

Related Compounds

2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11192200
disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10117739
(2S,3S,4R,5R)-5-[6-amino-2-(5-chloropent-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10024452
(2R,4R,5R)-2-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 45073432
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
disodium;[(2R,3S,4R,5R)-5-[6-amino-2-(6-cyanohex-1-ynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 10206962
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea (CID 14999743) is 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea is CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CNC(=O)NC)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The InChIKey is OSTXQEXLPPTHSC-IWCJZZDYSA-N. The full InChI is InChI=1S/C18H25N7O4/c1-3-4-5-6-7-11-23-15(19)12-16(24-11)25(9-22-12)17-14(27)13(26)10(29-17)8-21-18(28)20-2/h9-10,13-14,17,26-27H,3-5,8H2,1-2H3,(H2,19,23,24)(H2,20,21,28)/t10-,13-,14-,17-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea has a molecular weight of 403.44 g/mol, XLogP of -0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea is sourced from PubChem (CID 14999743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).