(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C11H11BrN4O6P- — CID 172675893

IUPAC(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
InChIInChI=1S/C11H12BrN4O6P/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(21-11)2-20-23(18,19)22-8/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15)/p-1/t5-,7-,8-,11-/m1/s1
InChIKeyWMSLDVPYMPBAJD-IOSLPCCCSA-M
MW406.11 g/mol
LogP-0.08
Rot. Bonds1

About (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 172675893) has the molecular formula C11H11BrN4O6P- and a molecular weight of 406.11 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

Compound Name(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
PubChem CID172675893
Molecular FormulaC11H11BrN4O6P-
Molecular Weight406.11 g/mol
Exact Mass404.96
IUPAC Name(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
InChIInChI=1S/C11H12BrN4O6P/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(21-11)2-20-23(18,19)22-8/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15)/p-1/t5-,7-,8-,11-/m1/s1
InChIKeyWMSLDVPYMPBAJD-IOSLPCCCSA-M
XLogP-0.08
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol with MolForge

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Related Compounds

sodium (4aS,7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 46864240
4-amino-7-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 53463477
sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
CID 90678058
(1S,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-hydroxy-12-oxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 160748122
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
(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
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-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 102110783
CID 169408565
CID 169408565
(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
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
disodium;(1R,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dioxo-3,12-disulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 164708338
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The IUPAC name of (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 172675893) is (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.
What is the SMILES notation for (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The canonical SMILES for (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.
What is the InChIKey of (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
The InChIKey is WMSLDVPYMPBAJD-IOSLPCCCSA-M. The full InChI is InChI=1S/C11H12BrN4O6P/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(21-11)2-20-23(18,19)22-8/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15)/p-1/t5-,7-,8-,11-/m1/s1.
What are the key properties of (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?
(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 406.11 g/mol, XLogP of -0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 172675893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).