[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C26H42N7O13P3 — CID 58932123

IUPAC[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
InChIInChI=1S/C26H42N7O13P3/c27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/h16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/t20-,23+/m0/s1
InChIKeySYAYTCGTBKNKEJ-NZQKXSOJSA-N
MW753.58 g/mol
LogP1.70
Rot. Bonds20

About [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 58932123) has the molecular formula C26H42N7O13P3 and a molecular weight of 753.58 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID58932123
Molecular FormulaC26H42N7O13P3
Molecular Weight753.58 g/mol
Exact Mass753.21
IUPAC Name[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
InChIInChI=1S/C26H42N7O13P3/c27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/h16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/t20-,23+/m0/s1
InChIKeySYAYTCGTBKNKEJ-NZQKXSOJSA-N
XLogP1.70
TPSA310.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.58
LogP ≤ 51.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
[[(2R,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89113359
[[(2R,3S,5R)-5-[4-amino-5-[5-(4-azidobutylamino)-5-oxopent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102084650
[[5-[4-amino-5-[3-[2-[2-[2-[2-[2-[2-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 3034241
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
[[(2S,5R)-5-[5-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487802
[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium
CID 25052699
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
ethyl 2-[5-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynoylamino]oxyacetate
CID 59336639
[[(2R,5R)-5-[5-[3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]butanoylamino]prop-1-ynyl]-2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494146
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
CID 131872177
CID 131872177

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 58932123) is [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.
What is the InChIKey of [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SYAYTCGTBKNKEJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H42N7O13P3/c27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/h16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/t20-,23+/m0/s1.
What are the key properties of [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 753.58 g/mol, XLogP of 1.70, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 58932123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).