[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate

C35H46N10O17P2S — CID 137375775

IUPAC[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate
SMILESC=CCCC(=O)N(C)C(Cc1cscn1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](O[C@@H]2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C35H46N10O17P2S/c1-3-4-6-23(46)43(2)19(11-18-14-65-17-41-18)34(48)61-27-20(58-32(26(27)47)45-16-40-25-30(37)38-15-39-31(25)45)13-57-64(53,54)62-28-21(12-56-63(50,51)52)59-33(29(28)60-24-7-5-10-55-24)44-9-8-22(36)42-35(44)49/h3,8-9,14-17,19-21,24,26-29,32-33,47H,1,4-7,10-13H2,2H3,(H,53,54)(H2,36,42,49)(H2,37,38,39)(H2,50,51,52)/t19?,20-,21+,24+,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyDRNZHXUSAKPKKY-GMQLZEKLSA-N
MW972.82 g/mol
LogP-0.06
Rot. Bonds20

About [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate

[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate (PubChem CID 137375775) has the molecular formula C35H46N10O17P2S and a molecular weight of 972.82 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate
PubChem CID137375775
Molecular FormulaC35H46N10O17P2S
Molecular Weight972.82 g/mol
Exact Mass972.22
IUPAC Name[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate
SMILESC=CCCC(=O)N(C)C(Cc1cscn1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](O[C@@H]2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C35H46N10O17P2S/c1-3-4-6-23(46)43(2)19(11-18-14-65-17-41-18)34(48)61-27-20(58-32(26(27)47)45-16-40-25-30(37)38-15-39-31(25)45)13-57-64(53,54)62-28-21(12-56-63(50,51)52)59-33(29(28)60-24-7-5-10-55-24)44-9-8-22(36)42-35(44)49/h3,8-9,14-17,19-21,24,26-29,32-33,47H,1,4-7,10-13H2,2H3,(H,53,54)(H2,36,42,49)(H2,37,38,39)(H2,50,51,52)/t19?,20-,21+,24+,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyDRNZHXUSAKPKKY-GMQLZEKLSA-N
XLogP-0.06
TPSA369.70 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.82
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate
CID 145362153
[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate
CID 146471862
[(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate
CID 146471427
[2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate
CID 146471466
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate;[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate;cyanomethyl (2S)-4-methylsulfanyl-4-oxo-2-(pent-4-enoylamino)butanoate
CID 160618339
[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
CID 137375717
[(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate
CID 153487210
[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate
CID 153319659
[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-butylamino]acetate
CID 153319642
(2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid
CID 146471571
(2R)-2-[[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid
CID 146471625
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-2-(pent-4-enoylamino)-5-phenylpentanoate
CID 153487144

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate (CID 137375775) is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate is C=CCCC(=O)N(C)C(Cc1cscn1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](O[C@@H]2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate?
The InChIKey is DRNZHXUSAKPKKY-GMQLZEKLSA-N. The full InChI is InChI=1S/C35H46N10O17P2S/c1-3-4-6-23(46)43(2)19(11-18-14-65-17-41-18)34(48)61-27-20(58-32(26(27)47)45-16-40-25-30(37)38-15-39-31(25)45)13-57-64(53,54)62-28-21(12-56-63(50,51)52)59-33(29(28)60-24-7-5-10-55-24)44-9-8-22(36)42-35(44)49/h3,8-9,14-17,19-21,24,26-29,32-33,47H,1,4-7,10-13H2,2H3,(H,53,54)(H2,36,42,49)(H2,37,38,39)(H2,50,51,52)/t19?,20-,21+,24+,26+,27+,28+,29+,32+,33+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate?
[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 972.82 g/mol, XLogP of -0.06, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[(2R)-oxolan-2-yl]oxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[methyl(pent-4-enoyl)amino]-3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 137375775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).