1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate

C48H87F2N3O19P2 — CID 157010665

IUPAC1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate
SMILESCCCCCCOC[C@H](COP(=O)(OC)OCC(COP(=O)(OC)OC[C@@H](COCCCCCC)OCCCCCC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCC
InChIInChI=1S/C48H87F2N3O19P2/c1-7-11-15-19-27-62-31-38(64-29-21-17-13-9-3)33-67-73(58,60-5)69-35-40(36-70-74(59,61-6)68-34-39(65-30-22-18-14-10-4)32-63-28-20-16-12-8-2)71-44(55)24-23-43(54)66-37-41-45(56)48(49,50)46(72-41)53-26-25-42(51)52-47(53)57/h25-26,38-41,45-46,56H,7-24,27-37H2,1-6H3,(H2,51,52,57)/t38-,39-,40?,41-,45-,46-,73?,74?/m1/s1
InChIKeyNAGLRHAQPJXXHA-CCMBWLCGSA-N
MW1110.17 g/mol
LogP8.65
Rot. Bonds47

About 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate

1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate (PubChem CID 157010665) has the molecular formula C48H87F2N3O19P2 and a molecular weight of 1110.17 g/mol. Its IUPAC name is 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate
PubChem CID157010665
Molecular FormulaC48H87F2N3O19P2
Molecular Weight1110.17 g/mol
Exact Mass1109.54
IUPAC Name1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate
SMILESCCCCCCOC[C@H](COP(=O)(OC)OCC(COP(=O)(OC)OC[C@@H](COCCCCCC)OCCCCCC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCC
InChIInChI=1S/C48H87F2N3O19P2/c1-7-11-15-19-27-62-31-38(64-29-21-17-13-9-3)33-67-73(58,60-5)69-35-40(36-70-74(59,61-6)68-34-39(65-30-22-18-14-10-4)32-63-28-20-16-12-8-2)71-44(55)24-23-43(54)66-37-41-45(56)48(49,50)46(72-41)53-26-25-42(51)52-47(53)57/h25-26,38-41,45-46,56H,7-24,27-37H2,1-6H3,(H2,51,52,57)/t38-,39-,40?,41-,45-,46-,73?,74?/m1/s1
InChIKeyNAGLRHAQPJXXHA-CCMBWLCGSA-N
XLogP8.65
TPSA269.41 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds47
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.17
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate with MolForge

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Related Compounds

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
[1-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
CID 23277815
[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] dodecanoate
CID 10033635
[1-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
CID 46874130
disodium;[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] (3-dodecoxy-2-tetradecanoyloxypropyl) phosphate
CID 46874716
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phosphonooxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139034203
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-tetradec-7-enoyloxypropyl] tetradec-7-enoate
CID 118987294
[3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 162928968
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 172642442

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate?
The IUPAC name of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate (CID 157010665) is 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate.
What is the SMILES notation for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate?
The canonical SMILES for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate is CCCCCCOC[C@H](COP(=O)(OC)OCC(COP(=O)(OC)OC[C@@H](COCCCCCC)OCCCCCC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)OCCCCCC.
What is the InChIKey of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate?
The InChIKey is NAGLRHAQPJXXHA-CCMBWLCGSA-N. The full InChI is InChI=1S/C48H87F2N3O19P2/c1-7-11-15-19-27-62-31-38(64-29-21-17-13-9-3)33-67-73(58,60-5)69-35-40(36-70-74(59,61-6)68-34-39(65-30-22-18-14-10-4)32-63-28-20-16-12-8-2)71-44(55)24-23-43(54)66-37-41-45(56)48(49,50)46(72-41)53-26-25-42(51)52-47(53)57/h25-26,38-41,45-46,56H,7-24,27-37H2,1-6H3,(H2,51,52,57)/t38-,39-,40?,41-,45-,46-,73?,74?/m1/s1.
What are the key properties of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate?
1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate has a molecular weight of 1110.17 g/mol, XLogP of 8.65, 47 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[1,3-bis[[[(2R)-2,3-dihexoxypropoxy]-methoxyphosphoryl]oxy]propan-2-yl] butanedioate is sourced from PubChem (CID 157010665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).