4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one

C20H18N5O8P — CID 10896229

IUPAC4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3cc(=O)oc4ccccc34)O[C@H]2[C@H]1O
InChIInChI=1S/C20H18N5O8P/c21-18-15-19(23-8-22-18)25(9-24-15)20-16(27)17-13(32-20)7-30-34(28,33-17)29-6-10-5-14(26)31-12-4-2-1-3-11(10)12/h1-5,8-9,13,16-17,20,27H,6-7H2,(H2,21,22,23)/t13-,16-,17-,20-,34-/m1/s1
InChIKeyDFZILPQHSXNRKO-IBDGRFQTSA-N
MW487.37 g/mol
LogP1.51
Rot. Bonds4

About 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one

4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one (PubChem CID 10896229) has the molecular formula C20H18N5O8P and a molecular weight of 487.37 g/mol. Its IUPAC name is 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one.

Molecular Properties

Compound Name4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one
PubChem CID10896229
Molecular FormulaC20H18N5O8P
Molecular Weight487.37 g/mol
Exact Mass487.09
IUPAC Name4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3cc(=O)oc4ccccc34)O[C@H]2[C@H]1O
InChIInChI=1S/C20H18N5O8P/c21-18-15-19(23-8-22-18)25(9-24-15)20-16(27)17-13(32-20)7-30-34(28,33-17)29-6-10-5-14(26)31-12-4-2-1-3-11(10)12/h1-5,8-9,13,16-17,20,27H,6-7H2,(H2,21,22,23)/t13-,16-,17-,20-,34-/m1/s1
InChIKeyDFZILPQHSXNRKO-IBDGRFQTSA-N
XLogP1.51
TPSA174.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one with MolForge

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Related Compounds

4-[[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-6-methoxychromen-2-one
CID 101176379
tert-butyl 2-[[4-[[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-2-oxochromen-7-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 101390962
(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-[(4-nitrophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90678747
[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
CID 3036950
2-[[4-[[(2S,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]-3-nitrobenzoyl]-(carboxymethyl)amino]acetic acid
CID 23419820
calcium;(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;hydride;phosphane
CID 173089235
8-(6-aminopurin-9-yl)-17-(benzimidazol-1-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 146352154
(1S,6R,8R,9R,10S,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 163847690
4-[[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-2-yl]oxymethyl]-6-bromo-2-oxochromen-7-olate
CID 102586713
[(1S,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl acetate
CID 166011449
2-amino-9-[17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 138107821
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136969326

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one?
The IUPAC name of 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one (CID 10896229) is 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one.
What is the SMILES notation for 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one?
The canonical SMILES for 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCc3cc(=O)oc4ccccc34)O[C@H]2[C@H]1O.
What is the InChIKey of 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one?
The InChIKey is DFZILPQHSXNRKO-IBDGRFQTSA-N. The full InChI is InChI=1S/C20H18N5O8P/c21-18-15-19(23-8-22-18)25(9-24-15)20-16(27)17-13(32-20)7-30-34(28,33-17)29-6-10-5-14(26)31-12-4-2-1-3-11(10)12/h1-5,8-9,13,16-17,20,27H,6-7H2,(H2,21,22,23)/t13-,16-,17-,20-,34-/m1/s1.
What are the key properties of 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one?
4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one has a molecular weight of 487.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl]chromen-2-one is sourced from PubChem (CID 10896229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).