2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C35H58N7O22P — CID 89424084

IUPAC2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC=C1N=C(N)C=CN1C1OC(COP(=O)(O)OC2(C(=O)O)CC(O)C(NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC)C([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H58N7O22P/c1-18-39-23(36)7-9-42(18)31-28(49)27(48)22(62-31)17-61-65(55,56)64-35(32(51)52)14-20(44)25(29(63-35)26(47)21(45)16-43)41-24(46)15-38-30(50)19(40-34(54)60-13-11-58-3)6-4-5-8-37-33(53)59-12-10-57-2/h7,9,19-22,25-29,31,43-45,47-49H,1,4-6,8,10-17H2,2-3H3,(H2,36,39)(H,37,53)(H,38,50)(H,40,54)(H,41,46)(H,51,52)(H,55,56)/t19-,20?,21+,22?,25?,26+,27+,28+,29?,31?,35?/m0/s1
InChIKeyDQHRPSWTKDXJPO-RYFNMIQMSA-N
MW959.85 g/mol
LogP-5.25
Rot. Bonds26

About 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 89424084) has the molecular formula C35H58N7O22P and a molecular weight of 959.85 g/mol. Its IUPAC name is 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID89424084
Molecular FormulaC35H58N7O22P
Molecular Weight959.85 g/mol
Exact Mass959.34
IUPAC Name2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC=C1N=C(N)C=CN1C1OC(COP(=O)(O)OC2(C(=O)O)CC(O)C(NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC)C([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H]1O
InChIInChI=1S/C35H58N7O22P/c1-18-39-23(36)7-9-42(18)31-28(49)27(48)22(62-31)17-61-65(55,56)64-35(32(51)52)14-20(44)25(29(63-35)26(47)21(45)16-43)41-24(46)15-38-30(50)19(40-34(54)60-13-11-58-3)6-4-5-8-37-33(53)59-12-10-57-2/h7,9,19-22,25-29,31,43-45,47-49H,1,4-6,8,10-17H2,2-3H3,(H2,36,39)(H,37,53)(H,38,50)(H,40,54)(H,41,46)(H,51,52)(H,55,56)/t19-,20?,21+,22?,25?,26+,27+,28+,29?,31?,35?/m0/s1
InChIKeyDQHRPSWTKDXJPO-RYFNMIQMSA-N
XLogP-5.25
TPSA427.84 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.85
LogP ≤ 5-5.25
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59467867
(2R,4R,5R)-2-[[(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(3-amino-2-oxopropyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 162227426
(2R,4R,5R)-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-(methylamino)acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71050877
(2R,4R,5R)-2-[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-(butanoylamino)acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118017521
(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(ethoxycarbonylamino)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10723293
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[(2-formamidoacetyl)amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 59749966
(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 46901407
(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[[2-[4-(1-hydroxybutyl)triazol-1-yl]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 46900568
[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
CID 89373949
5-acetamido-2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]-4-hydroxyoxane-2-carboxylic acid
CID 88910102
[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
CID 89244546
(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90124691

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 89424084) is 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=C1N=C(N)C=CN1C1OC(COP(=O)(O)OC2(C(=O)O)CC(O)C(NC(=O)CNC(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC)C([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is DQHRPSWTKDXJPO-RYFNMIQMSA-N. The full InChI is InChI=1S/C35H58N7O22P/c1-18-39-23(36)7-9-42(18)31-28(49)27(48)22(62-31)17-61-65(55,56)64-35(32(51)52)14-20(44)25(29(63-35)26(47)21(45)16-43)41-24(46)15-38-30(50)19(40-34(54)60-13-11-58-3)6-4-5-8-37-33(53)59-12-10-57-2/h7,9,19-22,25-29,31,43-45,47-49H,1,4-6,8,10-17H2,2-3H3,(H2,36,39)(H,37,53)(H,38,50)(H,40,54)(H,41,46)(H,51,52)(H,55,56)/t19-,20?,21+,22?,25?,26+,27+,28+,29?,31?,35?/m0/s1.
What are the key properties of 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 959.85 g/mol, XLogP of -5.25, 26 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[[2-[[(2S)-2,6-bis(2-methoxyethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 89424084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).