propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

C28H39N6O8PS — CID 170676940

IUPACpropan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(OC[C@H]1OC(n2cnc3c(=S)nc(N)[nH]c32)C2OC(C)(C)OC21)Oc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C28H39N6O8PS/c1-15(2)12-18(26(35)38-16(3)4)33-43(36,42-17-10-8-7-9-11-17)37-13-19-21-22(41-28(5,6)40-21)25(39-19)34-14-30-20-23(34)31-27(29)32-24(20)44/h7-11,14-16,18-19,21-22,25H,12-13H2,1-6H3,(H,33,36)(H3,29,31,32,44)/t18-,19+,21?,22?,25?,43?/m0/s1
InChIKeySBFNRPIXJCXSSP-RRVUPTITSA-N
MW650.70 g/mol
LogP4.65
Rot. Bonds12

About propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 170676940) has the molecular formula C28H39N6O8PS and a molecular weight of 650.70 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
PubChem CID170676940
Molecular FormulaC28H39N6O8PS
Molecular Weight650.70 g/mol
Exact Mass650.23
IUPAC Namepropan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NP(=O)(OC[C@H]1OC(n2cnc3c(=S)nc(N)[nH]c32)C2OC(C)(C)OC21)Oc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C28H39N6O8PS/c1-15(2)12-18(26(35)38-16(3)4)33-43(36,42-17-10-8-7-9-11-17)37-13-19-21-22(41-28(5,6)40-21)25(39-19)34-14-30-20-23(34)31-27(29)32-24(20)44/h7-11,14-16,18-19,21-22,25H,12-13H2,1-6H3,(H,33,36)(H3,29,31,32,44)/t18-,19+,21?,22?,25?,43?/m0/s1
InChIKeySBFNRPIXJCXSSP-RRVUPTITSA-N
XLogP4.65
TPSA174.07 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168510456
propan-2-yl (2R)-2-[[[(2R,3S)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119745
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 174180528
propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122551556
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137132857
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992466
propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
CID 174180538
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158257272
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992420
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992423
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992424
[2,2-dimethyl-4-(6-sulfanylidene-3H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phenyl carbonate
CID 4579950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 170676940) is propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(OC[C@H]1OC(n2cnc3c(=S)nc(N)[nH]c32)C2OC(C)(C)OC21)Oc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
The InChIKey is SBFNRPIXJCXSSP-RRVUPTITSA-N. The full InChI is InChI=1S/C28H39N6O8PS/c1-15(2)12-18(26(35)38-16(3)4)33-43(36,42-17-10-8-7-9-11-17)37-13-19-21-22(41-28(5,6)40-21)25(39-19)34-14-30-20-23(34)31-27(29)32-24(20)44/h7-11,14-16,18-19,21-22,25H,12-13H2,1-6H3,(H,33,36)(H3,29,31,32,44)/t18-,19+,21?,22?,25?,43?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?
propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 650.70 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(6R)-4-(2-amino-6-sulfanylidene-3H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 170676940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).