[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C26H29N4O10P2+ — CID 166913762

IUPAC[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILES[H]/N=c1/c2ccc([C@]3(C)O[C@H](CO[P+](=O)Oc4ccccc4)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C26H28N4O10P2/c1-26(24(32)23(31)21(39-26)15-36-41(33)40-19-10-6-3-7-11-19)22-13-12-20-25(27)29(16-28-30(20)22)17-38-42(34,35)37-14-18-8-4-2-5-9-18/h2-13,16,21,23-24,27,31-32H,14-15,17H2,1H3/p+1/b27-25-/t21-,23-,24-,26+/m1/s1
InChIKeyNKZUYUZBDSVLSU-VJYNXDCUSA-O
MW619.48 g/mol
LogP3.00
Rot. Bonds12

About [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 166913762) has the molecular formula C26H29N4O10P2+ and a molecular weight of 619.48 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID166913762
Molecular FormulaC26H29N4O10P2+
Molecular Weight619.48 g/mol
Exact Mass619.14
IUPAC Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILES[H]/N=c1/c2ccc([C@]3(C)O[C@H](CO[P+](=O)Oc4ccccc4)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1
InChIInChI=1S/C26H28N4O10P2/c1-26(24(32)23(31)21(39-26)15-36-41(33)40-19-10-6-3-7-11-19)22-13-12-20-25(27)29(16-28-30(20)22)17-38-42(34,35)37-14-18-8-4-2-5-9-18/h2-13,16,21,23-24,27,31-32H,14-15,17H2,1H3/p+1/b27-25-/t21-,23-,24-,26+/m1/s1
InChIKeyNKZUYUZBDSVLSU-VJYNXDCUSA-O
XLogP3.00
TPSA187.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.48
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 166913762) is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is [H]/N=c1/c2ccc([C@]3(C)O[C@H](CO[P+](=O)Oc4ccccc4)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is NKZUYUZBDSVLSU-VJYNXDCUSA-O. The full InChI is InChI=1S/C26H28N4O10P2/c1-26(24(32)23(31)21(39-26)15-36-41(33)40-19-10-6-3-7-11-19)22-13-12-20-25(27)29(16-28-30(20)22)17-38-42(34,35)37-14-18-8-4-2-5-9-18/h2-13,16,21,23-24,27,31-32H,14-15,17H2,1H3/p+1/b27-25-/t21-,23-,24-,26+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 619.48 g/mol, XLogP of 3.00, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phenylmethoxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 166913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).