[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate

C22H22N5O17P3S2 — CID 163555345

IUPAC[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@H]2CC(O)=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)OCc1ccc(SSc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N5O17P3S2/c28-16-10-20(42-17(16)12-41-46(36,37)44-47(38,39)43-45(33,34)35)26-8-6-18(24-21(26)29)25-22(30)40-11-13-4-5-14(9-15(13)27(31)32)48-49-19-3-1-2-7-23-19/h1-9,20,28H,10-12H2,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,29,30)/t20-/m1/s1
InChIKeyFMNWRPNHGNRAEZ-HXUWFJFHSA-N
MW785.49 g/mol
LogP4.13
Rot. Bonds15

About [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate

[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 163555345) has the molecular formula C22H22N5O17P3S2 and a molecular weight of 785.49 g/mol. Its IUPAC name is [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID163555345
Molecular FormulaC22H22N5O17P3S2
Molecular Weight785.49 g/mol
Exact Mass784.97
IUPAC Name[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@H]2CC(O)=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)OCc1ccc(SSc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N5O17P3S2/c28-16-10-20(42-17(16)12-41-46(36,37)44-47(38,39)43-45(33,34)35)26-8-6-18(24-21(26)29)25-22(30)40-11-13-4-5-14(9-15(13)27(31)32)48-49-19-3-1-2-7-23-19/h1-9,20,28H,10-12H2,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,29,30)/t20-/m1/s1
InChIKeyFMNWRPNHGNRAEZ-HXUWFJFHSA-N
XLogP4.13
TPSA318.53 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.49
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 163555345) is [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn([C@H]2CC(O)=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)OCc1ccc(SSc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is FMNWRPNHGNRAEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N5O17P3S2/c28-16-10-20(42-17(16)12-41-46(36,37)44-47(38,39)43-45(33,34)35)26-8-6-18(24-21(26)29)25-22(30)40-11-13-4-5-14(9-15(13)27(31)32)48-49-19-3-1-2-7-23-19/h1-9,20,28H,10-12H2,(H,36,37)(H,38,39)(H2,33,34,35)(H,24,25,29,30)/t20-/m1/s1.
What are the key properties of [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate?
[2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 785.49 g/mol, XLogP of 4.13, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(pyridin-2-yldisulfanyl)phenyl]methyl N-[1-[(2R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2,3-dihydrofuran-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 163555345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).