8-bromo Cyclic GMP (sodium salt)

C10H11BrN5NaO7P — CID 137198964

IUPAC—
SMILESNc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.[Na]
InChIInChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/t2-,4-,5-,8-;/m1./s1
InChIKeyFJAOOACZDYDVJT-YEOHUATISA-N
MW447.09 g/mol
LogP-1.14
Rot. Bonds1

About 8-bromo Cyclic GMP (sodium salt)

8-bromo Cyclic GMP (sodium salt) (PubChem CID 137198964) has the molecular formula C10H11BrN5NaO7P and a molecular weight of 447.09 g/mol.

Molecular Properties

Compound Name8-bromo Cyclic GMP (sodium salt)
PubChem CID137198964
Molecular FormulaC10H11BrN5NaO7P
Molecular Weight447.09 g/mol
Exact Mass445.95
IUPAC Name—
SMILESNc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.[Na]
InChIInChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/t2-,4-,5-,8-;/m1./s1
InChIKeyFJAOOACZDYDVJT-YEOHUATISA-N
XLogP-1.14
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.09
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-bromo-1H-purin-6-one
CID 140575883
sodium 2-amino-8-bromo-9-[(6R,7S)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 135665277
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]-2-amino-N-hydroxy-6-oxo-1H-purin-8-amine oxide
CID 163145911
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]-2-amino-8-(2-methylpropanoyl)-1H-purin-6-one
CID 137286147
2-amino-8-bromo-9-(2,2,7-trihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl)-1H-purin-6-one
CID 135757714
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]-2-amino-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 136864702
Cyclic di-GMP sodium
CID 166450463
9-[(6R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(furan-2-yl)-1H-purin-6-one
CID 161284402
2-amino-9-[(6R,18R)-17-(2-amino-6-oxo-1H-purin-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 137295286
2-amino-9-[(1S,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-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 174009991
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(2-amino-6-oxo-1H-purin-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 136503951
CID 131870794
CID 131870794

Frequently Asked Questions

What is the IUPAC name of 8-bromo Cyclic GMP (sodium salt)?
The IUPAC name of 8-bromo Cyclic GMP (sodium salt) (CID 137198964) is not available.
What is the SMILES notation for 8-bromo Cyclic GMP (sodium salt)?
The canonical SMILES for 8-bromo Cyclic GMP (sodium salt) is Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1.[Na].
What is the InChIKey of 8-bromo Cyclic GMP (sodium salt)?
The InChIKey is FJAOOACZDYDVJT-YEOHUATISA-N. The full InChI is InChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/t2-,4-,5-,8-;/m1./s1.
What are the key properties of 8-bromo Cyclic GMP (sodium salt)?
8-bromo Cyclic GMP (sodium salt) has a molecular weight of 447.09 g/mol, XLogP of -1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo Cyclic GMP (sodium salt) is sourced from PubChem (CID 137198964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).