6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one

C9H10N5O5P — CID 10542134

IUPAC6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
SMILESNc1ncnc2c1ncn2CC1COC(=O)P(=O)(O)O1
InChIInChI=1S/C9H10N5O5P/c10-7-6-8(12-3-11-7)14(4-13-6)1-5-2-18-9(15)20(16,17)19-5/h3-5H,1-2H2,(H,16,17)(H2,10,11,12)
InChIKeySCOSKZRERNJVHH-UHFFFAOYSA-N
MW299.18 g/mol
LogP0.13
Rot. Bonds2

About 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one

6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one (PubChem CID 10542134) has the molecular formula C9H10N5O5P and a molecular weight of 299.18 g/mol. Its IUPAC name is 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one.

Molecular Properties

Compound Name6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
PubChem CID10542134
Molecular FormulaC9H10N5O5P
Molecular Weight299.18 g/mol
Exact Mass299.04
IUPAC Name6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
SMILESNc1ncnc2c1ncn2CC1COC(=O)P(=O)(O)O1
InChIInChI=1S/C9H10N5O5P/c10-7-6-8(12-3-11-7)14(4-13-6)1-5-2-18-9(15)20(16,17)19-5/h3-5H,1-2H2,(H,16,17)(H2,10,11,12)
InChIKeySCOSKZRERNJVHH-UHFFFAOYSA-N
XLogP0.13
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 50.13
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

(4aR,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90857639
(4aS,6S)-6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59960750
(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]pentanedioic acid
CID 135336754
2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 135336950
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824
(2S)-2-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-hydroxy-1,4,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
CID 135336819
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
CID 54769108
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-(oxiran-2-ylmethyl)-6-(1,2,4-triazol-1-yl)purine
CID 10105826

Frequently Asked Questions

What is the IUPAC name of 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one?
The IUPAC name of 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one (CID 10542134) is 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one.
What is the SMILES notation for 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one?
The canonical SMILES for 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one is Nc1ncnc2c1ncn2CC1COC(=O)P(=O)(O)O1.
What is the InChIKey of 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one?
The InChIKey is SCOSKZRERNJVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N5O5P/c10-7-6-8(12-3-11-7)14(4-13-6)1-5-2-18-9(15)20(16,17)19-5/h3-5H,1-2H2,(H,16,17)(H2,10,11,12).
What are the key properties of 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one?
6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one has a molecular weight of 299.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one is sourced from PubChem (CID 10542134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).