CID 137248951

C24H27N6NaO12P — CID 137248951

IUPAC—
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c(=O)[nH]c(N)nc21.[Na]
InChIInChI=1S/C24H27N6O12P.Na/c1-38-23(35)13(8-11-2-4-12(31)5-3-11)27-15(32)6-7-16(33)41-19-18-14(9-39-43(36,37)42-18)40-22(19)30-10-26-17-20(30)28-24(25)29-21(17)34;/h2-5,10,13-14,18-19,22,31H,6-9H2,1H3,(H,27,32)(H,36,37)(H3,25,28,29,34);
InChIKeyRNCICXBLRCYRMV-UHFFFAOYSA-N
MW645.47 g/mol
LogP-0.97
Rot. Bonds9

About CID 137248951

CID 137248951 (PubChem CID 137248951) has the molecular formula C24H27N6NaO12P and a molecular weight of 645.47 g/mol.

Molecular Properties

Compound NameCID 137248951
PubChem CID137248951
Molecular FormulaC24H27N6NaO12P
Molecular Weight645.47 g/mol
Exact Mass645.13
IUPAC Name—
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c(=O)[nH]c(N)nc21.[Na]
InChIInChI=1S/C24H27N6O12P.Na/c1-38-23(35)13(8-11-2-4-12(31)5-3-11)27-15(32)6-7-16(33)41-19-18-14(9-39-43(36,37)42-18)40-22(19)30-10-26-17-20(30)28-24(25)29-21(17)34;/h2-5,10,13-14,18-19,22,31H,6-9H2,1H3,(H,27,32)(H,36,37)(H3,25,28,29,34);
InChIKeyRNCICXBLRCYRMV-UHFFFAOYSA-N
XLogP-0.97
TPSA256.51 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.47
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12-trihydroxy-18-methoxy-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 136607315
Cyclic di-GMP sodium
CID 166450463
2-amino-9-[(1R,6S,8R,9S,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12-dihydroxy-9,18-dimethyl-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 135961750
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
2-amino-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-ethoxy-3-hydroxy-9-methoxy-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 159288067
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-methylpurin-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 135961791
2-amino-9-[(1R,6S,8R,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-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 135961744
2-amino-9-[(1R,6R,8R,10R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-9-methyl-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 136606592
2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-1H-purin-6-one;tetrabutylazanium
CID 172873579
2-amino-9-[(6R,8R,15R,17R)-9-amino-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-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 137227604

Frequently Asked Questions

What is the IUPAC name of CID 137248951?
The IUPAC name of CID 137248951 (CID 137248951) is not available.
What is the SMILES notation for CID 137248951?
The canonical SMILES for CID 137248951 is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c(=O)[nH]c(N)nc21.[Na].
What is the InChIKey of CID 137248951?
The InChIKey is RNCICXBLRCYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N6O12P.Na/c1-38-23(35)13(8-11-2-4-12(31)5-3-11)27-15(32)6-7-16(33)41-19-18-14(9-39-43(36,37)42-18)40-22(19)30-10-26-17-20(30)28-24(25)29-21(17)34;/h2-5,10,13-14,18-19,22,31H,6-9H2,1H3,(H,27,32)(H,36,37)(H3,25,28,29,34);.
What are the key properties of CID 137248951?
CID 137248951 has a molecular weight of 645.47 g/mol, XLogP of -0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137248951 is sourced from PubChem (CID 137248951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).