2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one

C29H52N5O6P — CID 170630766

IUPAC2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCOC1C(OP(C)OC)C(COC)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-25-24(40-41(4)37-3)22(20-36-2)39-28(25)34-21-31-23-26(34)32-29(30)33-27(23)35/h21-22,24-25,28H,5-20H2,1-4H3,(H3,30,32,33,35)
InChIKeyQLOIAOZPLVPSIV-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.09
Rot. Bonds22

About 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 170630766) has the molecular formula C29H52N5O6P and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one
PubChem CID170630766
Molecular FormulaC29H52N5O6P
Molecular Weight597.74 g/mol
Exact Mass597.37
IUPAC Name2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCOC1C(OP(C)OC)C(COC)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C29H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-25-24(40-41(4)37-3)22(20-36-2)39-28(25)34-21-31-23-26(34)32-29(30)33-27(23)35/h21-22,24-25,28H,5-20H2,1-4H3,(H3,30,32,33,35)
InChIKeyQLOIAOZPLVPSIV-UHFFFAOYSA-N
XLogP6.09
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
CID 173465350
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
2-[2-[[(2S,3S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(2-methyloctane)
CID 160956638
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one (CID 170630766) is 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one is CCCCCCCCCCCCCCCCOC1C(OP(C)OC)C(COC)OC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is QLOIAOZPLVPSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N5O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-25-24(40-41(4)37-3)22(20-36-2)39-28(25)34-21-31-23-26(34)32-29(30)33-27(23)35/h21-22,24-25,28H,5-20H2,1-4H3,(H3,30,32,33,35).
What are the key properties of 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 597.74 g/mol, XLogP of 6.09, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3-hexadecoxy-5-(methoxymethyl)-4-[methoxy(methyl)phosphanyl]oxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 170630766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).