[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate

C31H52F2N3O8P — CID 153339513

IUPAC[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@H]1C(F)(F)[C@H](n2ccc(N)nc2=O)OC12C[C@@H]2OP(=O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C31H52F2N3O8P/c1-4-7-10-13-14-15-18-26(37)42-27-30(43-28(31(27,32)33)36-20-19-25(34)35-29(36)38)23-24(30)44-45(39,40-21-16-11-8-5-2)41-22-17-12-9-6-3/h19-20,24,27-28H,4-18,21-23H2,1-3H3,(H2,34,35,38)/t24-,27+,28+,30?/m0/s1
InChIKeyCDMWMEAGEYCIEF-DLBYBZOPSA-N
MW663.74 g/mol
LogP7.48
Rot. Bonds23

About [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate

[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate (PubChem CID 153339513) has the molecular formula C31H52F2N3O8P and a molecular weight of 663.74 g/mol. Its IUPAC name is [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate.

Molecular Properties

Compound Name[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate
PubChem CID153339513
Molecular FormulaC31H52F2N3O8P
Molecular Weight663.74 g/mol
Exact Mass663.35
IUPAC Name[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate
SMILESCCCCCCCCC(=O)O[C@H]1C(F)(F)[C@H](n2ccc(N)nc2=O)OC12C[C@@H]2OP(=O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C31H52F2N3O8P/c1-4-7-10-13-14-15-18-26(37)42-27-30(43-28(31(27,32)33)36-20-19-25(34)35-29(36)38)23-24(30)44-45(39,40-21-16-11-8-5-2)41-22-17-12-9-6-3/h19-20,24,27-28H,4-18,21-23H2,1-3H3,(H2,34,35,38)/t24-,27+,28+,30?/m0/s1
InChIKeyCDMWMEAGEYCIEF-DLBYBZOPSA-N
XLogP7.48
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
CID 149183928
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methyl decyl hydrogen phosphite;undecanoic acid
CID 142525021
[(2R,3R,5R)-2-(dihexoxyphosphoryloxymethyl)-4,4-difluoro-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-3-yl] nonanoate
CID 157073470
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-dodecoxy-oxophosphanium
CID 153339539
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluorooxolan-3-yl] pentyl carbonate
CID 162599203
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[(2R,3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl undecanoate
CID 167252679
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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate?
The IUPAC name of [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate (CID 153339513) is [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate.
What is the SMILES notation for [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate?
The canonical SMILES for [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate is CCCCCCCCC(=O)O[C@H]1C(F)(F)[C@H](n2ccc(N)nc2=O)OC12C[C@@H]2OP(=O)(OCCCCCC)OCCCCCC.
What is the InChIKey of [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate?
The InChIKey is CDMWMEAGEYCIEF-DLBYBZOPSA-N. The full InChI is InChI=1S/C31H52F2N3O8P/c1-4-7-10-13-14-15-18-26(37)42-27-30(43-28(31(27,32)33)36-20-19-25(34)35-29(36)38)23-24(30)44-45(39,40-21-16-11-8-5-2)41-22-17-12-9-6-3/h19-20,24,27-28H,4-18,21-23H2,1-3H3,(H2,34,35,38)/t24-,27+,28+,30?/m0/s1.
What are the key properties of [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate?
[(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate has a molecular weight of 663.74 g/mol, XLogP of 7.48, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,7R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-dihexoxyphosphoryloxy-6,6-difluoro-4-oxaspiro[2.4]heptan-7-yl] nonanoate is sourced from PubChem (CID 153339513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).