1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one

C20H30N3O4PS2 — CID 170190651

IUPAC1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CC)O[C@H]2C1
InChIInChI=1S/C20H30N3O4PS2/c1-5-14-15(11-18(25-14)23-9-7-17(21)22-19(23)24)26-28(29)27-16-10-13(12(2)3)6-8-20(16,4)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H2,21,22,24)/t13-,14-,15+,16+,18-,20+,28-/m1/s1
InChIKeyZLOPDNJDXPZXGI-ICYXVNFVSA-N
MW471.59 g/mol
LogP4.40
Rot. Bonds5

About 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one

1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one (PubChem CID 170190651) has the molecular formula C20H30N3O4PS2 and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one
PubChem CID170190651
Molecular FormulaC20H30N3O4PS2
Molecular Weight471.59 g/mol
Exact Mass471.14
IUPAC Name1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CC)O[C@H]2C1
InChIInChI=1S/C20H30N3O4PS2/c1-5-14-15(11-18(25-14)23-9-7-17(21)22-19(23)24)26-28(29)27-16-10-13(12(2)3)6-8-20(16,4)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H2,21,22,24)/t13-,14-,15+,16+,18-,20+,28-/m1/s1
InChIKeyZLOPDNJDXPZXGI-ICYXVNFVSA-N
XLogP4.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

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
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,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
4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720
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
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
N-[9-[(2R,4S,5R)-4-[[(2S,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-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;sulfane
CID 159459518
4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
CID 22858646
CID 67780611
CID 67780611
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one (CID 170190651) is 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one is C=C(C)[C@@H]1CC[C@]2(C)S[P@](=S)(O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CC)O[C@H]2C1.
What is the InChIKey of 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one?
The InChIKey is ZLOPDNJDXPZXGI-ICYXVNFVSA-N. The full InChI is InChI=1S/C20H30N3O4PS2/c1-5-14-15(11-18(25-14)23-9-7-17(21)22-19(23)24)26-28(29)27-16-10-13(12(2)3)6-8-20(16,4)30-28/h7,9,13-16,18H,2,5-6,8,10-11H2,1,3-4H3,(H2,21,22,24)/t13-,14-,15+,16+,18-,20+,28-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one?
1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one has a molecular weight of 471.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[[(2R,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]oxy]-5-ethyloxolan-2-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 170190651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).