2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one

C22H28N10O7 — CID 137081226

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one
SMILESCN1CCN(c2ccc(/C=N\Nc3nc4c(=O)[nH]c(N)nc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N10O7/c1-29-4-6-30(7-5-29)12-3-2-11(8-13(12)32(37)38)9-24-28-22-25-15-18(26-21(23)27-19(15)36)31(22)20-17(35)16(34)14(10-33)39-20/h2-3,8-9,14,16-17,20,33-35H,4-7,10H2,1H3,(H,25,28)(H3,23,26,27,36)/b24-9-/t14-,16-,17-,20-/m1/s1
InChIKeyNNZNKOHVTJTPFL-JEYYLDKPSA-N
MW544.53 g/mol
LogP-1.58
Rot. Bonds7

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one (PubChem CID 137081226) has the molecular formula C22H28N10O7 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one
PubChem CID137081226
Molecular FormulaC22H28N10O7
Molecular Weight544.53 g/mol
Exact Mass544.21
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one
SMILESCN1CCN(c2ccc(/C=N\Nc3nc4c(=O)[nH]c(N)nc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N10O7/c1-29-4-6-30(7-5-29)12-3-2-11(8-13(12)32(37)38)9-24-28-22-25-15-18(26-21(23)27-19(15)36)31(22)20-17(35)16(34)14(10-33)39-20/h2-3,8-9,14,16-17,20,33-35H,4-7,10H2,1H3,(H,25,28)(H3,23,26,27,36)/b24-9-/t14-,16-,17-,20-/m1/s1
InChIKeyNNZNKOHVTJTPFL-JEYYLDKPSA-N
XLogP-1.58
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 5-1.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135699135
2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137230560
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 137283878
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-purin-6-one
CID 135774207
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one
CID 137081231
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1H-purin-6-one
CID 135510170
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 136783647
2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135683564
(2R,3R,4S,5S)-2-[6-amino-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163072364
(2R,3S,4S,5S)-2-[6-amino-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163074347

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one (CID 137081226) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one is CN1CCN(c2ccc(/C=N\Nc3nc4c(=O)[nH]c(N)nc4n3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one?
The InChIKey is NNZNKOHVTJTPFL-JEYYLDKPSA-N. The full InChI is InChI=1S/C22H28N10O7/c1-29-4-6-30(7-5-29)12-3-2-11(8-13(12)32(37)38)9-24-28-22-25-15-18(26-21(23)27-19(15)36)31(22)20-17(35)16(34)14(10-33)39-20/h2-3,8-9,14,16-17,20,33-35H,4-7,10H2,1H3,(H,25,28)(H3,23,26,27,36)/b24-9-/t14-,16-,17-,20-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one has a molecular weight of 544.53 g/mol, XLogP of -1.58, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1H-purin-6-one is sourced from PubChem (CID 137081226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).