sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride

C14H22ClN5NaO7P — CID 175500929

IUPACsodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
SMILESCCCCC(OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].[Na+]
InChIInChI=1S/C14H22N5O7P.ClH.Na/c1-2-3-4-7(26-27(22,23)24)11-9(20)10(21)14(25-11)19-6-18-8-12(15)16-5-17-13(8)19;;/h5-7,9-11,14,20-21H,2-4H2,1H3,(H2,15,16,17)(H2,22,23,24);1H;/q;;+1/p-1/t7?,9-,10+,11+,14+;;/m0../s1
InChIKeyKNMIYJBTVMMYQL-XGEQAGNWSA-M
MW461.78 g/mol
LogP-6.30
Rot. Bonds7

About sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride

sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride (PubChem CID 175500929) has the molecular formula C14H22ClN5NaO7P and a molecular weight of 461.78 g/mol. Its IUPAC name is sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride.

Molecular Properties

Compound Namesodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
PubChem CID175500929
Molecular FormulaC14H22ClN5NaO7P
Molecular Weight461.78 g/mol
Exact Mass461.08
IUPAC Namesodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
SMILESCCCCC(OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].[Na+]
InChIInChI=1S/C14H22N5O7P.ClH.Na/c1-2-3-4-7(26-27(22,23)24)11-9(20)10(21)14(25-11)19-6-18-8-12(15)16-5-17-13(8)19;;/h5-7,9-11,14,20-21H,2-4H2,1H3,(H2,15,16,17)(H2,22,23,24);1H;/q;;+1/p-1/t7?,9-,10+,11+,14+;;/m0../s1
InChIKeyKNMIYJBTVMMYQL-XGEQAGNWSA-M
XLogP-6.30
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 5-6.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
CID 54307650
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
CID 69266663
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
CID 88716126
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate
CID 87347794
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 78350453

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride?
The IUPAC name of sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride (CID 175500929) is sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride.
What is the SMILES notation for sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride?
The canonical SMILES for sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride is CCCCC(OP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Cl-].[Na+].
What is the InChIKey of sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride?
The InChIKey is KNMIYJBTVMMYQL-XGEQAGNWSA-M. The full InChI is InChI=1S/C14H22N5O7P.ClH.Na/c1-2-3-4-7(26-27(22,23)24)11-9(20)10(21)14(25-11)19-6-18-8-12(15)16-5-17-13(8)19;;/h5-7,9-11,14,20-21H,2-4H2,1H3,(H2,15,16,17)(H2,22,23,24);1H;/q;;+1/p-1/t7?,9-,10+,11+,14+;;/m0../s1.
What are the key properties of sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride?
sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride has a molecular weight of 461.78 g/mol, XLogP of -6.30, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride is sourced from PubChem (CID 175500929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).