CID 123133966

C18H24N5NaO8P — CID 123133966

IUPAC—
SMILESCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1OC(=O)CCC.[Na]
InChIInChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t10-,14?,15+,18-;/m1./s1
InChIKeyWAOODRHZYQRSDS-LJJPSWMDSA-N
MW492.38 g/mol
LogP1.31
Rot. Bonds7

About CID 123133966

CID 123133966 (PubChem CID 123133966) has the molecular formula C18H24N5NaO8P and a molecular weight of 492.38 g/mol.

Molecular Properties

Compound NameCID 123133966
PubChem CID123133966
Molecular FormulaC18H24N5NaO8P
Molecular Weight492.38 g/mol
Exact Mass492.13
IUPAC Name—
SMILESCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1OC(=O)CCC.[Na]
InChIInChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t10-,14?,15+,18-;/m1./s1
InChIKeyWAOODRHZYQRSDS-LJJPSWMDSA-N
XLogP1.31
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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calcium bis(9-[(4aR,6R,7R,7aR)-7-butoxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-N-butylpurin-6-amine)
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CID 137248951
CID 137248951
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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
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2-amino-9-[8-(6-aminopurin-9-yl)-9-ethoxy-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155053101

Frequently Asked Questions

What is the IUPAC name of CID 123133966?
The IUPAC name of CID 123133966 (CID 123133966) is not available.
What is the SMILES notation for CID 123133966?
The canonical SMILES for CID 123133966 is CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC2[C@@H]1OC(=O)CCC.[Na].
What is the InChIKey of CID 123133966?
The InChIKey is WAOODRHZYQRSDS-LJJPSWMDSA-N. The full InChI is InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/t10-,14?,15+,18-;/m1./s1.
What are the key properties of CID 123133966?
CID 123133966 has a molecular weight of 492.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123133966 is sourced from PubChem (CID 123133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).