1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

C9H11N2O6PS2 — CID 11256235

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=S)(S)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C9H11N2O6PS2/c12-3-4-6-7(17-18(19,20)16-6)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,19,20)(H,10,13,14)/t4-,6-,7-,8-/m1/s1
InChIKeyCCHWFEBMMYZBOG-XVFCMESISA-N
MW338.30 g/mol
LogP-0.64
Rot. Bonds2

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione (PubChem CID 11256235) has the molecular formula C9H11N2O6PS2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
PubChem CID11256235
Molecular FormulaC9H11N2O6PS2
Molecular Weight338.30 g/mol
Exact Mass337.98
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=S)(S)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C9H11N2O6PS2/c12-3-4-6-7(17-18(19,20)16-6)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,19,20)(H,10,13,14)/t4-,6-,7-,8-/m1/s1
InChIKeyCCHWFEBMMYZBOG-XVFCMESISA-N
XLogP-0.64
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56965948
1-[(3aR,4R,6S,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 51396763
sodium 1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2-oxido-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 56846221
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-2-(2,2,2-trichloroethoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 102095543
1-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidine-2,4-dione
CID 125124799
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
CID 70523066
CID 70523066

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione (CID 11256235) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=S)(S)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
The InChIKey is CCHWFEBMMYZBOG-XVFCMESISA-N. The full InChI is InChI=1S/C9H11N2O6PS2/c12-3-4-6-7(17-18(19,20)16-6)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,19,20)(H,10,13,14)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione has a molecular weight of 338.30 g/mol, XLogP of -0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11256235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).