1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C27H33N4O10P — CID 10371444

IUPAC1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](COP(=O)(OC[C@@H]3CC[C@H](n4cc(C)c(=O)[nH]c4=O)O3)C(O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H33N4O10P/c1-16-12-30(26(35)28-23(16)32)21-10-8-19(40-21)14-38-42(37,25(34)18-6-4-3-5-7-18)39-15-20-9-11-22(41-20)31-13-17(2)24(33)29-27(31)36/h3-7,12-13,19-22,25,34H,8-11,14-15H2,1-2H3,(H,28,32,35)(H,29,33,36)/t19-,20-,21+,22+,25?/m0/s1
InChIKeyWWEKXVJKGVVCCR-JMVBNQIFSA-N
MW604.55 g/mol
LogP1.98
Rot. Bonds10

About 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10371444) has the molecular formula C27H33N4O10P and a molecular weight of 604.55 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10371444
Molecular FormulaC27H33N4O10P
Molecular Weight604.55 g/mol
Exact Mass604.19
IUPAC Name1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CC[C@@H](COP(=O)(OC[C@@H]3CC[C@H](n4cc(C)c(=O)[nH]c4=O)O3)C(O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H33N4O10P/c1-16-12-30(26(35)28-23(16)32)21-10-8-19(40-21)14-38-42(37,25(34)18-6-4-3-5-7-18)39-15-20-9-11-22(41-20)31-13-17(2)24(33)29-27(31)36/h3-7,12-13,19-22,25,34H,8-11,14-15H2,1-2H3,(H,28,32,35)(H,29,33,36)/t19-,20-,21+,22+,25?/m0/s1
InChIKeyWWEKXVJKGVVCCR-JMVBNQIFSA-N
XLogP1.98
TPSA183.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,5S)-5-[[[hydroxy-(4-nitrophenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10484377
1-[(2R,5S)-5-[[[hydroxy-(2-nitrophenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10372063
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 142887795
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10371444) is 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC[C@@H](COP(=O)(OC[C@@H]3CC[C@H](n4cc(C)c(=O)[nH]c4=O)O3)C(O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is WWEKXVJKGVVCCR-JMVBNQIFSA-N. The full InChI is InChI=1S/C27H33N4O10P/c1-16-12-30(26(35)28-23(16)32)21-10-8-19(40-21)14-38-42(37,25(34)18-6-4-3-5-7-18)39-15-20-9-11-22(41-20)31-13-17(2)24(33)29-27(31)36/h3-7,12-13,19-22,25,34H,8-11,14-15H2,1-2H3,(H,28,32,35)(H,29,33,36)/t19-,20-,21+,22+,25?/m0/s1.
What are the key properties of 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 604.55 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[[[hydroxy(phenyl)methyl]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10371444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).