[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H14N5O10P3 — CID 3011615

IUPAC[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H14N5O10P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-
InChIKeyYCLIXLOXFQGKEO-KXFIGUGUSA-N
MW457.17 g/mol
LogP0.61
Rot. Bonds8

About [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 3011615) has the molecular formula C10H14N5O10P3 and a molecular weight of 457.17 g/mol. Its IUPAC name is [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID3011615
Molecular FormulaC10H14N5O10P3
Molecular Weight457.17 g/mol
Exact Mass457.00
IUPAC Name[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C10H14N5O10P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-
InChIKeyYCLIXLOXFQGKEO-KXFIGUGUSA-N
XLogP0.61
TPSA229.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.17
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
[(1S,2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
CID 3001845
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
CID 131872177
CID 131872177
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706

Frequently Asked Questions

What is the IUPAC name of [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 3011615) is [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YCLIXLOXFQGKEO-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H14N5O10P3/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-23-27(19,20)25-28(21,22)24-26(16,17)18/h2,4-5,7H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/b6-2-.
What are the key properties of [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 457.17 g/mol, XLogP of 0.61, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 3011615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).