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

C25H38N5O4PS2 — CID 157049557

IUPAC9-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(C)SP(=S)(O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(NCC(C)C)nc54)O[C@@H]3CC)OC2C1
InChIInChI=1S/C25H38N5O4PS2/c1-7-17-18(33-35(36)34-19-10-16(15(4)5)8-9-25(19,6)37-35)11-20(32-17)30-13-27-21-22(30)28-24(29-23(21)31)26-12-14(2)3/h13-14,16-20H,4,7-12H2,1-3,5-6H3,(H2,26,28,29,31)/t16-,17-,18+,19?,20-,25+,35?/m1/s1
InChIKeyQJQRUGLCPIIGLH-SNTXHEKXSA-N
MW567.72 g/mol
LogP5.76
Rot. Bonds8

About 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

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 (PubChem CID 157049557) has the molecular formula C25H38N5O4PS2 and a molecular weight of 567.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID157049557
Molecular FormulaC25H38N5O4PS2
Molecular Weight567.72 g/mol
Exact Mass567.21
IUPAC Name9-[(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
SMILESC=C(C)[C@@H]1CC[C@]2(C)SP(=S)(O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(NCC(C)C)nc54)O[C@@H]3CC)OC2C1
InChIInChI=1S/C25H38N5O4PS2/c1-7-17-18(33-35(36)34-19-10-16(15(4)5)8-9-25(19,6)37-35)11-20(32-17)30-13-27-21-22(30)28-24(29-23(21)31)26-12-14(2)3/h13-14,16-20H,4,7-12H2,1-3,5-6H3,(H2,26,28,29,31)/t16-,17-,18+,19?,20-,25+,35?/m1/s1
InChIKeyQJQRUGLCPIIGLH-SNTXHEKXSA-N
XLogP5.76
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
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
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 161050402
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
N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153444225
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-3-oxa-1-thia-2λ5-phosphaspiro[4.5]decan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137283923
1-[(2R,3R,5R)-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]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174110405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@@H]1CC[C@]2(C)SP(=S)(O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(NCC(C)C)nc54)O[C@@H]3CC)OC2C1.
What is the InChIKey of 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?
The InChIKey is QJQRUGLCPIIGLH-SNTXHEKXSA-N. The full InChI is InChI=1S/C25H38N5O4PS2/c1-7-17-18(33-35(36)34-19-10-16(15(4)5)8-9-25(19,6)37-35)11-20(32-17)30-13-27-21-22(30)28-24(29-23(21)31)26-12-14(2)3/h13-14,16-20H,4,7-12H2,1-3,5-6H3,(H2,26,28,29,31)/t16-,17-,18+,19?,20-,25+,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.72 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157049557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).