6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one

C17H23N8O2P — CID 170722632

IUPAC6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N)C4)nc3)c2n1
InChIInChI=1S/C17H23N8O2P/c1-28(2,27)16-22-14(19)13-15(23-16)25(17(26)21-13)8-10-3-4-12(20-7-10)24-6-5-11(18)9-24/h3-4,7,11H,5-6,8-9,18H2,1-2H3,(H,21,26)(H2,19,22,23)
InChIKeyMRKBVLNXZQDFIE-UHFFFAOYSA-N
MW402.40 g/mol
LogP-0.07
Rot. Bonds4

About 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one

6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one (PubChem CID 170722632) has the molecular formula C17H23N8O2P and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one
PubChem CID170722632
Molecular FormulaC17H23N8O2P
Molecular Weight402.40 g/mol
Exact Mass402.17
IUPAC Name6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one
SMILESCP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N)C4)nc3)c2n1
InChIInChI=1S/C17H23N8O2P/c1-28(2,27)16-22-14(19)13-15(23-16)25(17(26)21-13)8-10-3-4-12(20-7-10)24-6-5-11(18)9-24/h3-4,7,11H,5-6,8-9,18H2,1-2H3,(H,21,26)(H2,19,22,23)
InChIKeyMRKBVLNXZQDFIE-UHFFFAOYSA-N
XLogP-0.07
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
CID 170722671
6-amino-2-dimethylphosphoryl-9-[[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]methyl]-7H-purin-8-one
CID 170722603
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070830
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
6-[(3R)-3-aminopyrrolidin-1-yl]pyridin-3-amine
CID 68722963
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
4-amino-1-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56672555
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one (CID 170722632) is 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one is CP(C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N)C4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one?
The InChIKey is MRKBVLNXZQDFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N8O2P/c1-28(2,27)16-22-14(19)13-15(23-16)25(17(26)21-13)8-10-3-4-12(20-7-10)24-6-5-11(18)9-24/h3-4,7,11H,5-6,8-9,18H2,1-2H3,(H,21,26)(H2,19,22,23).
What are the key properties of 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one?
6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one has a molecular weight of 402.40 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]methyl]-2-dimethylphosphoryl-7H-purin-8-one is sourced from PubChem (CID 170722632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).