hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C34H52N14Na6O24P4 — CID 172873564

IUPAChexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESNCCCCCCNC(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.NCCCCCCNC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C17H29N7O12P2.6Na/c18-5-3-1-2-4-6-20-17(27)35-12-9(7-33-38(31,32)36-37(28,29)30)34-15(11(12)25)24-8-21-10-13(24)22-16(19)23-14(10)26;18-5-3-1-2-4-6-20-17(27)35-12-11(25)9(7-33-38(31,32)36-37(28,29)30)34-15(12)24-8-21-10-13(24)22-16(19)23-14(10)26;;;;;;/h2*8-9,11-12,15,25H,1-7,18H2,(H,20,27)(H,31,32)(H2,28,29,30)(H3,19,22,23,26);;;;;;/q;;6*+1/p-6/t2*9-,11-,12-,15-;;;;;;/m11....../s1
InChIKeyONNIRJWNITZBBS-DIWMPMOPSA-H
MW1302.70 g/mol
LogP-24.17
Rot. Bonds26

About hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 172873564) has the molecular formula C34H52N14Na6O24P4 and a molecular weight of 1302.70 g/mol. Its IUPAC name is hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Namehexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
PubChem CID172873564
Molecular FormulaC34H52N14Na6O24P4
Molecular Weight1302.70 g/mol
Exact Mass1302.16
IUPAC Namehexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILESNCCCCCCNC(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.NCCCCCCNC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C17H29N7O12P2.6Na/c18-5-3-1-2-4-6-20-17(27)35-12-9(7-33-38(31,32)36-37(28,29)30)34-15(11(12)25)24-8-21-10-13(24)22-16(19)23-14(10)26;18-5-3-1-2-4-6-20-17(27)35-12-11(25)9(7-33-38(31,32)36-37(28,29)30)34-15(12)24-8-21-10-13(24)22-16(19)23-14(10)26;;;;;;/h2*8-9,11-12,15,25H,1-7,18H2,(H,20,27)(H,31,32)(H2,28,29,30)(H3,19,22,23,26);;;;;;/q;;6*+1/p-6/t2*9-,11-,12-,15-;;;;;;/m11....../s1
InChIKeyONNIRJWNITZBBS-DIWMPMOPSA-H
XLogP-24.17
TPSA610.36 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.70
LogP ≤ 5-24.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate with MolForge

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Related Compounds

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] N-(6-aminohexyl)carbamate
CID 172874391
tetralithium;[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 138454083
tetralithium;[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 155889731
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 135884481
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166
triazanium;[bis[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl] phosphate
CID 136663496
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
CID 135923573
dilithium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 137145963
tetrasodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874405
trisodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 137199536
trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate
CID 135445723
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904

Frequently Asked Questions

What is the IUPAC name of hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The IUPAC name of hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 172873564) is hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.
What is the SMILES notation for hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The canonical SMILES for hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is NCCCCCCNC(=O)O[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.NCCCCCCNC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
The InChIKey is ONNIRJWNITZBBS-DIWMPMOPSA-H. The full InChI is InChI=1S/2C17H29N7O12P2.6Na/c18-5-3-1-2-4-6-20-17(27)35-12-9(7-33-38(31,32)36-37(28,29)30)34-15(11(12)25)24-8-21-10-13(24)22-16(19)23-14(10)26;18-5-3-1-2-4-6-20-17(27)35-12-11(25)9(7-33-38(31,32)36-37(28,29)30)34-15(12)24-8-21-10-13(24)22-16(19)23-14(10)26;;;;;;/h2*8-9,11-12,15,25H,1-7,18H2,(H,20,27)(H,31,32)(H2,28,29,30)(H3,19,22,23,26);;;;;;/q;;6*+1/p-6/t2*9-,11-,12-,15-;;;;;;/m11....../s1.
What are the key properties of hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?
hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 1302.70 g/mol, XLogP of -24.17, 26 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;[[(2R,3S,4R,5R)-3-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;[[(2R,3R,4R,5R)-4-(6-aminohexylcarbamoyloxy)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 172873564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).