[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C16H30N6O15P4 — CID 89021782

IUPAC[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C16H30N6O15P4/c17-5-3-1-2-4-6-32-38(24,25)35-40(28,29)37-41(30,31)36-39(26,27)33-8-12-11(23)7-13(34-12)22-10-21-14-15(18)19-9-20-16(14)22/h9-13,23H,1-8,17H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t11?,12-,13-/m1/s1
InChIKeyZYFMNIWJFVHADF-VFRRUGBOSA-N
MW670.34 g/mol
LogP1.06
Rot. Bonds17

About [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 89021782) has the molecular formula C16H30N6O15P4 and a molecular weight of 670.34 g/mol. Its IUPAC name is [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID89021782
Molecular FormulaC16H30N6O15P4
Molecular Weight670.34 g/mol
Exact Mass670.07
IUPAC Name[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESNCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C16H30N6O15P4/c17-5-3-1-2-4-6-32-38(24,25)35-40(28,29)37-41(30,31)36-39(26,27)33-8-12-11(23)7-13(34-12)22-10-21-14-15(18)19-9-20-16(14)22/h9-13,23H,1-8,17H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t11?,12-,13-/m1/s1
InChIKeyZYFMNIWJFVHADF-VFRRUGBOSA-N
XLogP1.06
TPSA320.45 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.34
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[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
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[bis[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 10630421
CID 131880854
CID 131880854
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 134693820
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157

Frequently Asked Questions

What is the IUPAC name of [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 89021782) is [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1O.
What is the InChIKey of [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is ZYFMNIWJFVHADF-VFRRUGBOSA-N. The full InChI is InChI=1S/C16H30N6O15P4/c17-5-3-1-2-4-6-32-38(24,25)35-40(28,29)37-41(30,31)36-39(26,27)33-8-12-11(23)7-13(34-12)22-10-21-14-15(18)19-9-20-16(14)22/h9-13,23H,1-8,17H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/t11?,12-,13-/m1/s1.
What are the key properties of [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 670.34 g/mol, XLogP of 1.06, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 89021782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).