4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one

C10H16N3O8PS — CID 172561108

IUPAC4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCO[C@@]1(O)[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H16N3O8PS/c1-19-10(16)7(21-22(17,18)23)5(4-14)20-8(10)13-3-2-6(11)12-9(13)15/h2-3,5,7-8,14,16H,4H2,1H3,(H2,11,12,15)(H2,17,18,23)/t5-,7-,8-,10+/m1/s1
InChIKeyQBGHUYUTOJINPQ-UZRKRJFESA-N
MW369.29 g/mol
LogP-2.36
Rot. Bonds5

About 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 172561108) has the molecular formula C10H16N3O8PS and a molecular weight of 369.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
PubChem CID172561108
Molecular FormulaC10H16N3O8PS
Molecular Weight369.29 g/mol
Exact Mass369.04
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
SMILESCO[C@@]1(O)[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C10H16N3O8PS/c1-19-10(16)7(21-22(17,18)23)5(4-14)20-8(10)13-3-2-6(11)12-9(13)15/h2-3,5,7-8,14,16H,4H2,1H3,(H2,11,12,15)(H2,17,18,23)/t5-,7-,8-,10+/m1/s1
InChIKeyQBGHUYUTOJINPQ-UZRKRJFESA-N
XLogP-2.36
TPSA169.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 54181681
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
4-amino-1-[(2R,3R,4S,5R)-4-deuterio-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 162649490
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-enyloxolan-2-yl]pyrimidin-2-one
CID 143010666
4-amino-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-isocyano-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123230624
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyl-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175412022

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one (CID 172561108) is 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one is CO[C@@]1(O)[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is QBGHUYUTOJINPQ-UZRKRJFESA-N. The full InChI is InChI=1S/C10H16N3O8PS/c1-19-10(16)7(21-22(17,18)23)5(4-14)20-8(10)13-3-2-6(11)12-9(13)15/h2-3,5,7-8,14,16H,4H2,1H3,(H2,11,12,15)(H2,17,18,23)/t5-,7-,8-,10+/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 369.29 g/mol, XLogP of -2.36, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 172561108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).