[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C20H34N5O16P3 — CID 90449308

IUPAC[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCC[C@H](N)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H34N5O16P3/c21-8-4-3-6-14(22)20(28)23-17(39-43(34,35)41-44(36,37)40-42(31,32)33)7-2-1-5-13-9-18(25(29)30)24(11-13)19-10-15(27)16(12-26)38-19/h9,11,14-17,19,26-27H,2-4,6-8,10,12,21-22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t14-,15-,16+,17?,19+/m0/s1
InChIKeyMRROGVSMDRBCPO-ASCQJNAESA-N
MW693.43 g/mol
LogP-0.59
Rot. Bonds17

About [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90449308) has the molecular formula C20H34N5O16P3 and a molecular weight of 693.43 g/mol. Its IUPAC name is [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90449308
Molecular FormulaC20H34N5O16P3
Molecular Weight693.43 g/mol
Exact Mass693.12
IUPAC Name[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCC[C@H](N)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H34N5O16P3/c21-8-4-3-6-14(22)20(28)23-17(39-43(34,35)41-44(36,37)40-42(31,32)33)7-2-1-5-13-9-18(25(29)30)24(11-13)19-10-15(27)16(12-26)38-19/h9,11,14-17,19,26-27H,2-4,6-8,10,12,21-22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t14-,15-,16+,17?,19+/m0/s1
InChIKeyMRROGVSMDRBCPO-ASCQJNAESA-N
XLogP-0.59
TPSA338.72 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.43
LogP ≤ 5-0.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2~{r},3~{s},5~{r})-5-[4-[(4~{r})-4,5-Bis(Oxidanyl)pent-1-Ynyl]-2-Nitro-Pyrrol-1-Yl]-3-Oxidanyl-Oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] Phosphono Hydrogen Phosphate
CID 129010124
[[(2~{r},3~{s},5~{r})-5-[4-[(4~{s})-4,5-Bis(Oxidanyl)pent-1-Ynyl]-2-Nitro-Pyrrol-1-Yl]-3-Oxidanyl-Oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] Phosphono Hydrogen Phosphate
CID 129010125
1-(2-Deoxy-beta-D-ribofuranosyl)-4-[3-(6-trifluoroacetamidohexanamido)-1-propynyl]-2-nitropyrrole
CID 86639018
1-(2-Deoxy-3-O-acetyl-beta-D-ribofuranosyl)-4-[3-(6-trifluoroacetamidohexanamido)-1-propynyl]-2-nitropyrrole
CID 86639019
1-(2-deoxy-beta-D-ribofuranosyl)-4-[5-trifluoroacetamido-1-pentynyl]-2-nitropyrrole
CID 90449118
2,2,2-trifluoro-N-[5-[1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynyl]acetamide
CID 153926843
[1-amino-6-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-6-oxohexan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 87493407
[[(2R)-5-[4-[3-(6-aminohexanoylamino)prop-1-ynyl]-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89590344
[[1-amino-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90449120
[[(2R,3S,5R)-5-[4-(3-aminoprop-1-ynyl)-2-nitropyrrol-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90449181
[[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90449208
4-[3-[1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynylamino]-4-oxobutanoic acid
CID 90449318

Frequently Asked Questions

What is the IUPAC name of [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90449308) is [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCC[C@H](N)C(=O)NC(CCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is MRROGVSMDRBCPO-ASCQJNAESA-N. The full InChI is InChI=1S/C20H34N5O16P3/c21-8-4-3-6-14(22)20(28)23-17(39-43(34,35)41-44(36,37)40-42(31,32)33)7-2-1-5-13-9-18(25(29)30)24(11-13)19-10-15(27)16(12-26)38-19/h9,11,14-17,19,26-27H,2-4,6-8,10,12,21-22H2,(H,23,28)(H,34,35)(H,36,37)(H2,31,32,33)/t14-,15-,16+,17?,19+/m0/s1.
What are the key properties of [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 693.43 g/mol, XLogP of -0.59, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[(2S)-2,6-diaminohexanoyl]amino]-5-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]pent-4-ynoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90449308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).