1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione

C20H29N2O5PS2 — CID 170190578

IUPAC1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(O[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CC)S[C@@H]2C1
InChIInChI=1S/C20H29N2O5PS2/c1-5-14-15(11-18(25-14)22-9-7-17(23)21-19(22)24)26-28(29)27-20(4)8-6-13(12(2)3)10-16(20)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H,21,23,24)/t13-,14+,15-,16+,18+,20+,28-/m0/s1
InChIKeyVQOIHEGWAXSWEX-VHKIENHXSA-N
MW472.57 g/mol
LogP4.11
Rot. Bonds5

About 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 170190578) has the molecular formula C20H29N2O5PS2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID170190578
Molecular FormulaC20H29N2O5PS2
Molecular Weight472.57 g/mol
Exact Mass472.13
IUPAC Name1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(O[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CC)S[C@@H]2C1
InChIInChI=1S/C20H29N2O5PS2/c1-5-14-15(11-18(25-14)22-9-7-17(23)21-19(22)24)26-28(29)27-20(4)8-6-13(12(2)3)10-16(20)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H,21,23,24)/t13-,14+,15-,16+,18+,20+,28-/m0/s1
InChIKeyVQOIHEGWAXSWEX-VHKIENHXSA-N
XLogP4.11
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-[[(2R,3aR,6S,7aR)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153444261
1-[(2R,4S,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-aminooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170191138
1-[(2R,5S)-5-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-azidooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 146204560
1-[(2R,3R,4S,5S)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione;sulfane
CID 158467695
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
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9-[(2R,4S,5R)-4-[[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 157049557
(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
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1-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6427735
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione (CID 170190578) is 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione is C=C(C)[C@H]1CC[C@@]2(C)O[P@](=S)(O[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CC)S[C@@H]2C1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VQOIHEGWAXSWEX-VHKIENHXSA-N. The full InChI is InChI=1S/C20H29N2O5PS2/c1-5-14-15(11-18(25-14)22-9-7-17(23)21-19(22)24)26-28(29)27-20(4)8-6-13(12(2)3)10-16(20)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H,21,23,24)/t13-,14+,15-,16+,18+,20+,28-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 472.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[[(2S,3aR,5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxy]-5-ethyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170190578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).