disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one

C12H17N6Na2O4P — CID 164625533

IUPACdisodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C12H19N6O4P.2Na/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22;;/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19);;/q;2*+1/p-2/t8-;;/m0../s1
InChIKeyYDZNNBWOGALEMI-JZGIKJSDSA-L
MW386.26 g/mol
LogP-7.91
Rot. Bonds5

About disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one

disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one (PubChem CID 164625533) has the molecular formula C12H17N6Na2O4P and a molecular weight of 386.26 g/mol. Its IUPAC name is disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one.

Molecular Properties

Compound Namedisodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one
PubChem CID164625533
Molecular FormulaC12H17N6Na2O4P
Molecular Weight386.26 g/mol
Exact Mass386.08
IUPAC Namedisodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIInChI=1S/C12H19N6O4P.2Na/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22;;/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19);;/q;2*+1/p-2/t8-;;/m0../s1
InChIKeyYDZNNBWOGALEMI-JZGIKJSDSA-L
XLogP-7.91
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 5-7.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
CID 164625534
ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164628463
2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 139726526
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-[3-(phosphonatomethylsulfanyl)propyl]-1H-purin-6-one
CID 172638073
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
CID 136771347
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
2-amino-9-octyl-1H-purin-6-one
CID 135415590

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one?
The IUPAC name of disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one (CID 164625533) is disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one.
What is the SMILES notation for disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one?
The canonical SMILES for disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one is Nc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one?
The InChIKey is YDZNNBWOGALEMI-JZGIKJSDSA-L. The full InChI is InChI=1S/C12H19N6O4P.2Na/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22;;/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19);;/q;2*+1/p-2/t8-;;/m0../s1.
What are the key properties of disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one?
disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one has a molecular weight of 386.26 g/mol, XLogP of -7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one is sourced from PubChem (CID 164625533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).