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

C27H32N5O12P — CID 10484377

IUPAC1-[(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
SMILESCc1cn([C@H]2CC[C@@H](COP(=O)(OC[C@@H]3CC[C@H](n4cc(C)c(=O)[nH]c4=O)O3)C(O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H32N5O12P/c1-15-11-30(26(36)28-23(15)33)21-9-7-19(43-21)13-41-45(40,25(35)17-3-5-18(6-4-17)32(38)39)42-14-20-8-10-22(44-20)31-12-16(2)24(34)29-27(31)37/h3-6,11-12,19-22,25,35H,7-10,13-14H2,1-2H3,(H,28,33,36)(H,29,34,37)/t19-,20-,21+,22+,25?/m0/s1
InChIKeyKBTNFFLYKNSKRA-JMVBNQIFSA-N
MW649.55 g/mol
LogP1.88
Rot. Bonds11

About 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

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 (PubChem CID 10484377) has the molecular formula C27H32N5O12P and a molecular weight of 649.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID10484377
Molecular FormulaC27H32N5O12P
Molecular Weight649.55 g/mol
Exact Mass649.18
IUPAC Name1-[(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
SMILESCc1cn([C@H]2CC[C@@H](COP(=O)(OC[C@@H]3CC[C@H](n4cc(C)c(=O)[nH]c4=O)O3)C(O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C27H32N5O12P/c1-15-11-30(26(36)28-23(15)33)21-9-7-19(43-21)13-41-45(40,25(35)17-3-5-18(6-4-17)32(38)39)42-14-20-8-10-22(44-20)31-12-16(2)24(34)29-27(31)37/h3-6,11-12,19-22,25,35H,7-10,13-14H2,1-2H3,(H,28,33,36)(H,29,34,37)/t19-,20-,21+,22+,25?/m0/s1
InChIKeyKBTNFFLYKNSKRA-JMVBNQIFSA-N
XLogP1.88
TPSA227.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.55
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
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
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
dihydroxyphosphanyl [hydroxy-[[(5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl] hydrogen phosphate
CID 174003642
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
[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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is KBTNFFLYKNSKRA-JMVBNQIFSA-N. The full InChI is InChI=1S/C27H32N5O12P/c1-15-11-30(26(36)28-23(15)33)21-9-7-19(43-21)13-41-45(40,25(35)17-3-5-18(6-4-17)32(38)39)42-14-20-8-10-22(44-20)31-12-16(2)24(34)29-27(31)37/h3-6,11-12,19-22,25,35H,7-10,13-14H2,1-2H3,(H,28,33,36)(H,29,34,37)/t19-,20-,21+,22+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 649.55 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10484377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).