3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea

C18H21ClN8O3 — CID 86342466

IUPAC3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESNc1nc(OCc2ccccc2)c2ncn(CCCNC(=O)N(CCCl)N=O)c2n1
InChIInChI=1S/C18H21ClN8O3/c19-7-10-27(25-29)18(28)21-8-4-9-26-12-22-14-15(26)23-17(20)24-16(14)30-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,28)(H2,20,23,24)
InChIKeyFWKOOQKWBUIYSC-UHFFFAOYSA-N
MW432.87 g/mol
LogP2.31
Rot. Bonds10

About 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea

3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea (PubChem CID 86342466) has the molecular formula C18H21ClN8O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea
PubChem CID86342466
Molecular FormulaC18H21ClN8O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC Name3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESNc1nc(OCc2ccccc2)c2ncn(CCCNC(=O)N(CCCl)N=O)c2n1
InChIInChI=1S/C18H21ClN8O3/c19-7-10-27(25-29)18(28)21-8-4-9-26-12-22-14-15(26)23-17(20)24-16(14)30-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,28)(H2,20,23,24)
InChIKeyFWKOOQKWBUIYSC-UHFFFAOYSA-N
XLogP2.31
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 45281088
4-[[2-amino-6-[(4-iodophenyl)methoxy]purin-9-yl]methyl]-N,N',N'-triethylbenzohydrazide
CID 91038675
6-methoxy-9-[2-(phenylmethoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 177172491
9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419
(2R,4R,5R)-2-(2-amino-6-phenylmethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 71313823
ethyl (2R)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 177169827
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea?
The IUPAC name of 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea (CID 86342466) is 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea.
What is the SMILES notation for 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea?
The canonical SMILES for 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea is Nc1nc(OCc2ccccc2)c2ncn(CCCNC(=O)N(CCCl)N=O)c2n1.
What is the InChIKey of 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea?
The InChIKey is FWKOOQKWBUIYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8O3/c19-7-10-27(25-29)18(28)21-8-4-9-26-12-22-14-15(26)23-17(20)24-16(14)30-11-13-5-2-1-3-6-13/h1-3,5-6,12H,4,7-11H2,(H,21,28)(H2,20,23,24).
What are the key properties of 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea?
3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea has a molecular weight of 432.87 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-6-phenylmethoxypurin-9-yl)propyl]-1-(2-chloroethyl)-1-nitrosourea is sourced from PubChem (CID 86342466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).