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

C20H16BrN5O9P- — CID 102586713

IUPAC4-[[(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P+]([O-])(OCc3cc(=O)oc4cc([O-])c(Br)cc34)O[C@H]2[C@H]1O
InChIInChI=1S/C20H17BrN5O9P/c21-10-2-9-8(1-14(28)33-12(9)3-11(10)27)4-31-36(30)32-5-13-17(35-36)16(29)20(34-13)26-7-25-15-18(22)23-6-24-19(15)26/h1-3,6-7,13,16-17,20,27,29H,4-5H2,(H2,22,23,24)/p-1/t13-,16-,17-,20-,36?/m1/s1
InChIKeyDVKMDCSTSMHEGA-LONPNHDESA-M
MW581.25 g/mol
LogP0.28
Rot. Bonds4

About 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

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 (PubChem CID 102586713) has the molecular formula C20H16BrN5O9P- and a molecular weight of 581.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID102586713
Molecular FormulaC20H16BrN5O9P-
Molecular Weight581.25 g/mol
Exact Mass579.99
IUPAC Name4-[[(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P+]([O-])(OCc3cc(=O)oc4cc([O-])c(Br)cc34)O[C@H]2[C@H]1O
InChIInChI=1S/C20H17BrN5O9P/c21-10-2-9-8(1-14(28)33-12(9)3-11(10)27)4-31-36(30)32-5-13-17(35-36)16(29)20(34-13)26-7-25-15-18(22)23-6-24-19(15)26/h1-3,6-7,13,16-17,20,27,29H,4-5H2,(H2,22,23,24)/p-1/t13-,16-,17-,20-,36?/m1/s1
InChIKeyDVKMDCSTSMHEGA-LONPNHDESA-M
XLogP0.28
TPSA203.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
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
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
(6R,7aR)-6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol;phosphenous acid
CID 142072687
(4aS,6R,7aR)-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
CID 59909322
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
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
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
9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxido-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 160788592
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 102336501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P+]([O-])(OCc3cc(=O)oc4cc([O-])c(Br)cc34)O[C@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is DVKMDCSTSMHEGA-LONPNHDESA-M. The full InChI is InChI=1S/C20H17BrN5O9P/c21-10-2-9-8(1-14(28)33-12(9)3-11(10)27)4-31-36(30)32-5-13-17(35-36)16(29)20(34-13)26-7-25-15-18(22)23-6-24-19(15)26/h1-3,6-7,13,16-17,20,27,29H,4-5H2,(H2,22,23,24)/p-1/t13-,16-,17-,20-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102586713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).