5'-Atp

C10H16N5O13P3 — CID 5957

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
MW507.18 g/mol
LogP-5.70
Rot. Bonds8

About 5'-Atp

5'-Atp (PubChem CID 5957) has the molecular formula C10H16N5O13P3 and a molecular weight of 507.18 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name5'-Atp
PubChem CID5957
Molecular FormulaC10H16N5O13P3
Molecular Weight507.18 g/mol
Exact Mass507.00
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
XLogP-5.70
TPSA279.00 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms31
Complexity800

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.18
LogP ≤ 5-5.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

Adenosine
CID 60961
Adenosine Monophosphate
CID 6083
Vidarabine
CID 21704
Deoxyadenosine
CID 13730
Datp
CID 15993
5'-Methylthioadenosine
CID 439176
Cladribine
CID 20279
5'-Adp
CID 6022
Camp
CID 6076
Fludarabine
CID 657237
Cordycepin
CID 6303
Clofarabine
CID 119182

Frequently Asked Questions

What is the IUPAC name of 5'-Atp?
The IUPAC name of 5'-Atp (CID 5957) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for 5'-Atp?
The canonical SMILES for 5'-Atp is C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.
What is the InChIKey of 5'-Atp?
The InChIKey is ZKHQWZAMYRWXGA-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 5'-Atp?
5'-Atp has a molecular weight of 507.18 g/mol, XLogP of -5.70, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-Atp is sourced from PubChem (CID 5957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).