CID 45055357

C11H18N5NaO13P3 — CID 45055357

IUPAC—
SMILESNC1=NC(=O)C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C3O)C2=N1.[Na]
InChIInChI=1S/C11H18N5O13P3.Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;/h2,4-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,12,15,19)(H2,20,21,22);
InChIKeyHQTYOUVOHFLZSI-UHFFFAOYSA-N
MW544.20 g/mol
LogP-3.53
Rot. Bonds8

About CID 45055357

CID 45055357 (PubChem CID 45055357) has the molecular formula C11H18N5NaO13P3 and a molecular weight of 544.20 g/mol.

Molecular Properties

Compound NameCID 45055357
PubChem CID45055357
Molecular FormulaC11H18N5NaO13P3
Molecular Weight544.20 g/mol
Exact Mass544.00
IUPAC Name—
SMILESNC1=NC(=O)C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C3O)C2=N1.[Na]
InChIInChI=1S/C11H18N5O13P3.Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;/h2,4-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,12,15,19)(H2,20,21,22);
InChIKeyHQTYOUVOHFLZSI-UHFFFAOYSA-N
XLogP-3.53
TPSA283.69 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.20
LogP ≤ 5-3.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 45052522
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-5H-purin-7-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-5H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 171360975
[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 45052544
disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 73179537
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135870282
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122130232
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135413119
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
CID 169408588
CID 169408588
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373

Frequently Asked Questions

What is the IUPAC name of CID 45055357?
The IUPAC name of CID 45055357 (CID 45055357) is not available.
What is the SMILES notation for CID 45055357?
The canonical SMILES for CID 45055357 is NC1=NC(=O)C2N=CN(C3OC(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C(O)C3O)C2=N1.[Na].
What is the InChIKey of CID 45055357?
The InChIKey is HQTYOUVOHFLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O13P3.Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;/h2,4-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,12,15,19)(H2,20,21,22);.
What are the key properties of CID 45055357?
CID 45055357 has a molecular weight of 544.20 g/mol, XLogP of -3.53, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45055357 is sourced from PubChem (CID 45055357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).