[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C16H29N7O10P2 — CID 175817360

IUPAC[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNCCCCCC[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@@]1(N)n1cnc2c(N)ncnc21
InChIInChI=1S/C16H29N7O10P2/c17-6-4-2-1-3-5-15(24)12(33-35(28,29)30)10(7-31-34(25,26)27)32-16(15,19)23-9-22-11-13(18)20-8-21-14(11)23/h8-10,12,24H,1-7,17,19H2,(H2,18,20,21)(H2,25,26,27)(H2,28,29,30)/t10-,12-,15-,16+/m1/s1
InChIKeyMGWNXKRCJIJREL-NODPJGRNSA-N
MW541.40 g/mol
LogP-1.40
Rot. Bonds12

About [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 175817360) has the molecular formula C16H29N7O10P2 and a molecular weight of 541.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID175817360
Molecular FormulaC16H29N7O10P2
Molecular Weight541.40 g/mol
Exact Mass541.15
IUPAC Name[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNCCCCCC[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@@]1(N)n1cnc2c(N)ncnc21
InChIInChI=1S/C16H29N7O10P2/c17-6-4-2-1-3-5-15(24)12(33-35(28,29)30)10(7-31-34(25,26)27)32-16(15,19)23-9-22-11-13(18)20-8-21-14(11)23/h8-10,12,24H,1-7,17,19H2,(H2,18,20,21)(H2,25,26,27)(H2,28,29,30)/t10-,12-,15-,16+/m1/s1
InChIKeyMGWNXKRCJIJREL-NODPJGRNSA-N
XLogP-1.40
TPSA284.64 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
[(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]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
CID 131877550
CID 131877550
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 175817360) is [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is NCCCCCC[C@@]1(O)[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@@]1(N)n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is MGWNXKRCJIJREL-NODPJGRNSA-N. The full InChI is InChI=1S/C16H29N7O10P2/c17-6-4-2-1-3-5-15(24)12(33-35(28,29)30)10(7-31-34(25,26)27)32-16(15,19)23-9-22-11-13(18)20-8-21-14(11)23/h8-10,12,24H,1-7,17,19H2,(H2,18,20,21)(H2,25,26,27)(H2,28,29,30)/t10-,12-,15-,16+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 541.40 g/mol, XLogP of -1.40, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-amino-4-(6-aminohexyl)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 175817360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).