[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate

C19H21N3O10 — CID 70152107

IUPAC[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate
SMILESCc1cn([C@@H]2O[C@H](COC(=O)OCCc3ccccc3[N+](=O)[O-])C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O10/c1-10-8-21(18(26)20-16(10)25)17-15(24)14(23)13(32-17)9-31-19(27)30-7-6-11-4-2-3-5-12(11)22(28)29/h2-5,8,13-15,17,23-24H,6-7,9H2,1H3,(H,20,25,26)/t13-,14?,15?,17-/m1/s1
InChIKeyDOGVICXGPBALHD-ARAOSMHQSA-N
MW451.39 g/mol
LogP-0.23
Rot. Bonds7

About [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate

[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate (PubChem CID 70152107) has the molecular formula C19H21N3O10 and a molecular weight of 451.39 g/mol. Its IUPAC name is [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate.

Molecular Properties

Compound Name[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate
PubChem CID70152107
Molecular FormulaC19H21N3O10
Molecular Weight451.39 g/mol
Exact Mass451.12
IUPAC Name[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate
SMILESCc1cn([C@@H]2O[C@H](COC(=O)OCCc3ccccc3[N+](=O)[O-])C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O10/c1-10-8-21(18(26)20-16(10)25)17-15(24)14(23)13(32-17)9-31-19(27)30-7-6-11-4-2-3-5-12(11)22(28)29/h2-5,8,13-15,17,23-24H,6-7,9H2,1H3,(H,20,25,26)/t13-,14?,15?,17-/m1/s1
InChIKeyDOGVICXGPBALHD-ARAOSMHQSA-N
XLogP-0.23
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
CID 67675021
2-(2-chloro-6-nitrophenyl)ethyl [(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
CID 70153070
2-[[(2S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]isoindole-1,3-dione
CID 57121547
1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
CID 15289340
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R,3R,4S,5R)-5-[2-[2-(dimethylamino)ethoxy]ethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69251849

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate?
The IUPAC name of [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate (CID 70152107) is [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate.
What is the SMILES notation for [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate?
The canonical SMILES for [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate is Cc1cn([C@@H]2O[C@H](COC(=O)OCCc3ccccc3[N+](=O)[O-])C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate?
The InChIKey is DOGVICXGPBALHD-ARAOSMHQSA-N. The full InChI is InChI=1S/C19H21N3O10/c1-10-8-21(18(26)20-16(10)25)17-15(24)14(23)13(32-17)9-31-19(27)30-7-6-11-4-2-3-5-12(11)22(28)29/h2-5,8,13-15,17,23-24H,6-7,9H2,1H3,(H,20,25,26)/t13-,14?,15?,17-/m1/s1.
What are the key properties of [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate?
[(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate has a molecular weight of 451.39 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-(2-nitrophenyl)ethyl carbonate is sourced from PubChem (CID 70152107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).