1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H21N2O8PS — CID 135205810

IUPAC1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCCC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1OP(O)(O)=S
InChIInChI=1S/C13H21N2O8PS/c1-7-5-15(13(18)14-11(7)17)12-8(3-4-21-2)10(9(6-16)22-12)23-24(19,20)25/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,25)/t8?,9-,10+,12-/m1/s1
InChIKeyNFDZMEAPVSWTQG-KMIYQGBJSA-N
MW396.36 g/mol
LogP-1.02
Rot. Bonds7

About 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 135205810) has the molecular formula C13H21N2O8PS and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID135205810
Molecular FormulaC13H21N2O8PS
Molecular Weight396.36 g/mol
Exact Mass396.08
IUPAC Name1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOCCC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1OP(O)(O)=S
InChIInChI=1S/C13H21N2O8PS/c1-7-5-15(13(18)14-11(7)17)12-8(3-4-21-2)10(9(6-16)22-12)23-24(19,20)25/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,25)/t8?,9-,10+,12-/m1/s1
InChIKeyNFDZMEAPVSWTQG-KMIYQGBJSA-N
XLogP-1.02
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 135205810) is 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COCCC1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1OP(O)(O)=S.
What is the InChIKey of 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NFDZMEAPVSWTQG-KMIYQGBJSA-N. The full InChI is InChI=1S/C13H21N2O8PS/c1-7-5-15(13(18)14-11(7)17)12-8(3-4-21-2)10(9(6-16)22-12)23-24(19,20)25/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,25)/t8?,9-,10+,12-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 396.36 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135205810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).