[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate

C26H36N4O13P2 — CID 164685932

IUPAC[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate
SMILESCc1cn([C@@H]2C=C[C@H](COP(=O)(OC(C)C)OP(=O)(OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)OC(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H36N4O13P2/c1-15(2)41-44(35,37-13-19-7-9-21(39-19)29-11-17(5)23(31)27-25(29)33)43-45(36,42-16(3)4)38-14-20-8-10-22(40-20)30-12-18(6)24(32)28-26(30)34/h7-12,15-16,19-22H,13-14H2,1-6H3,(H,27,31,33)(H,28,32,34)/t19-,20+,21+,22-,44?,45?
InChIKeyUNFNJOCHHBGHAK-JJXDYONMSA-N
MW674.54 g/mol
LogP2.73
Rot. Bonds14

About [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate

[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate (PubChem CID 164685932) has the molecular formula C26H36N4O13P2 and a molecular weight of 674.54 g/mol. Its IUPAC name is [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate
PubChem CID164685932
Molecular FormulaC26H36N4O13P2
Molecular Weight674.54 g/mol
Exact Mass674.18
IUPAC Name[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate
SMILESCc1cn([C@@H]2C=C[C@H](COP(=O)(OC(C)C)OP(=O)(OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)OC(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H36N4O13P2/c1-15(2)41-44(35,37-13-19-7-9-21(39-19)29-11-17(5)23(31)27-25(29)33)43-45(36,42-16(3)4)38-14-20-8-10-22(40-20)30-12-18(6)24(32)28-26(30)34/h7-12,15-16,19-22H,13-14H2,1-6H3,(H,27,31,33)(H,28,32,34)/t19-,20+,21+,22-,44?,45?
InChIKeyUNFNJOCHHBGHAK-JJXDYONMSA-N
XLogP2.73
TPSA208.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate with MolForge

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Related Compounds

[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 169257154
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 14428320
[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphono hydrogen phosphate
CID 170224308
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
N,N-bis(2-methoxy-2-oxoethyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphonamidic acid
CID 56849746
acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate
CID 169257075
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-octadecylphosphinic acid
CID 162646049
methyl (2S)-2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 56590083

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate?
The IUPAC name of [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate (CID 164685932) is [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate.
What is the SMILES notation for [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate?
The canonical SMILES for [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate is Cc1cn([C@@H]2C=C[C@H](COP(=O)(OC(C)C)OP(=O)(OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)OC(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate?
The InChIKey is UNFNJOCHHBGHAK-JJXDYONMSA-N. The full InChI is InChI=1S/C26H36N4O13P2/c1-15(2)41-44(35,37-13-19-7-9-21(39-19)29-11-17(5)23(31)27-25(29)33)43-45(36,42-16(3)4)38-14-20-8-10-22(40-20)30-12-18(6)24(32)28-26(30)34/h7-12,15-16,19-22H,13-14H2,1-6H3,(H,27,31,33)(H,28,32,34)/t19-,20+,21+,22-,44?,45?.
What are the key properties of [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate?
[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate has a molecular weight of 674.54 g/mol, XLogP of 2.73, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-propan-2-yloxyphosphoryl] [(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl propan-2-yl phosphate is sourced from PubChem (CID 164685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).