CID 131870794

C10H13BrN5NaO7P — CID 131870794

IUPAC—
SMILESNc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.O.[Na]
InChIInChI=1S/C10H11BrN5O6P.Na.H2O/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);;1H2/t3-,5-,6-,9-;;/m1../s1
InChIKeyMIRZWMFYZKOKPK-LGVAUZIVSA-N
MW449.11 g/mol
LogP-1.26
Rot. Bonds1

About CID 131870794

CID 131870794 (PubChem CID 131870794) has the molecular formula C10H13BrN5NaO7P and a molecular weight of 449.11 g/mol.

Molecular Properties

Compound NameCID 131870794
PubChem CID131870794
Molecular FormulaC10H13BrN5NaO7P
Molecular Weight449.11 g/mol
Exact Mass447.96
IUPAC Name—
SMILESNc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.O.[Na]
InChIInChI=1S/C10H11BrN5O6P.Na.H2O/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);;1H2/t3-,5-,6-,9-;;/m1../s1
InChIKeyMIRZWMFYZKOKPK-LGVAUZIVSA-N
XLogP-1.26
TPSA186.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.11
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
(4aR,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352
(7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59350538
[6-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-8-yl]imino-iminoazanium
CID 6379211
6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 5232296
(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
(4aR,6R,7R,7aS)-6-(8-amino-6-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 90663003
(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
8-bromo Cyclic GMP (sodium salt)
CID 137198964
(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755000
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
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

Frequently Asked Questions

What is the IUPAC name of CID 131870794?
The IUPAC name of CID 131870794 (CID 131870794) is not available.
What is the SMILES notation for CID 131870794?
The canonical SMILES for CID 131870794 is Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O.O.[Na].
What is the InChIKey of CID 131870794?
The InChIKey is MIRZWMFYZKOKPK-LGVAUZIVSA-N. The full InChI is InChI=1S/C10H11BrN5O6P.Na.H2O/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);;1H2/t3-,5-,6-,9-;;/m1../s1.
What are the key properties of CID 131870794?
CID 131870794 has a molecular weight of 449.11 g/mol, XLogP of -1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131870794 is sourced from PubChem (CID 131870794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).