sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride

C18H22N5NaO7PS+ — CID 162294335

IUPACsodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
SMILESCOc1cccc(Sc2nc3c(N)ncnc3n2[C@@H]2O[C@@H]3CO[P+](O)(O)O[C@H]3C2OC)c1.[H-].[Na+]
InChIInChI=1S/C18H21N5O7PS.Na.H/c1-26-9-4-3-5-10(6-9)32-18-22-12-15(19)20-8-21-16(12)23(18)17-14(27-2)13-11(29-17)7-28-31(24,25)30-13;;/h3-6,8,11,13-14,17,24-25H,7H2,1-2H3,(H2,19,20,21);;/q2*+1;-1/t11-,13-,14?,17-;;/m1../s1
InChIKeyHLTVDFPIVKMUTA-OHHBVWAESA-N
MW506.43 g/mol
LogP-1.33
Rot. Bonds5

About sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride

sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride (PubChem CID 162294335) has the molecular formula C18H22N5NaO7PS+ and a molecular weight of 506.43 g/mol. Its IUPAC name is sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride.

Molecular Properties

Compound Namesodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
PubChem CID162294335
Molecular FormulaC18H22N5NaO7PS+
Molecular Weight506.43 g/mol
Exact Mass506.09
IUPAC Namesodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride
SMILESCOc1cccc(Sc2nc3c(N)ncnc3n2[C@@H]2O[C@@H]3CO[P+](O)(O)O[C@H]3C2OC)c1.[H-].[Na+]
InChIInChI=1S/C18H21N5O7PS.Na.H/c1-26-9-4-3-5-10(6-9)32-18-22-12-15(19)20-8-21-16(12)23(18)17-14(27-2)13-11(29-17)7-28-31(24,25)30-13;;/h3-6,8,11,13-14,17,24-25H,7H2,1-2H3,(H2,19,20,21);;/q2*+1;-1/t11-,13-,14?,17-;;/m1../s1
InChIKeyHLTVDFPIVKMUTA-OHHBVWAESA-N
XLogP-1.33
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride with MolForge

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Related Compounds

9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-pyridin-2-ylsulfanylpurin-6-amine
CID 91567402
9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
CID 58637982
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
CID 90086077
CID 90086077
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
CID 169408565
CID 169408565
(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 121486849
CID 90088656
CID 90088656
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110784
(2R,3S,5R)-5-(6-amino-8-methoxypurin-9-yl)-2-methyloxolan-3-ol
CID 90728426
(1R,13R,14R,18R)-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-amine
CID 15596166

Frequently Asked Questions

What is the IUPAC name of sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride?
The IUPAC name of sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride (CID 162294335) is sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride.
What is the SMILES notation for sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride?
The canonical SMILES for sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride is COc1cccc(Sc2nc3c(N)ncnc3n2[C@@H]2O[C@@H]3CO[P+](O)(O)O[C@H]3C2OC)c1.[H-].[Na+].
What is the InChIKey of sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride?
The InChIKey is HLTVDFPIVKMUTA-OHHBVWAESA-N. The full InChI is InChI=1S/C18H21N5O7PS.Na.H/c1-26-9-4-3-5-10(6-9)32-18-22-12-15(19)20-8-21-16(12)23(18)17-14(27-2)13-11(29-17)7-28-31(24,25)30-13;;/h3-6,8,11,13-14,17,24-25H,7H2,1-2H3,(H2,19,20,21);;/q2*+1;-1/t11-,13-,14?,17-;;/m1../s1.
What are the key properties of sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride?
sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride has a molecular weight of 506.43 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-[(4aR,6R,7aR)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-(3-methoxyphenyl)sulfanylpurin-6-amine;hydride is sourced from PubChem (CID 162294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).