2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate

C15H21N9O14P2 — CID 175093240

IUPAC2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5O.C5H4N4O2.C5H12O11P2/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;6-1-2-3(7)4(15-17(8,9)10)5(14-2)16-18(11,12)13/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t;;2-,3-,4-,5?/m..1/s1
InChIKeyZRLRWVGCRSRJIU-VNISEONSSA-N
MW613.33 g/mol
LogP-4.18
Rot. Bonds5

About 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate

2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 175093240) has the molecular formula C15H21N9O14P2 and a molecular weight of 613.33 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate
PubChem CID175093240
Molecular FormulaC15H21N9O14P2
Molecular Weight613.33 g/mol
Exact Mass613.07
IUPAC Name2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate
SMILESNc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5O.C5H4N4O2.C5H12O11P2/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;6-1-2-3(7)4(15-17(8,9)10)5(14-2)16-18(11,12)13/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t;;2-,3-,4-,5?/m..1/s1
InChIKeyZRLRWVGCRSRJIU-VNISEONSSA-N
XLogP-4.18
TPSA378.06 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.33
LogP ≤ 5-4.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate (CID 175093240) is 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate is Nc1nc2nc[nH]c2c(=O)[nH]1.O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is ZRLRWVGCRSRJIU-VNISEONSSA-N. The full InChI is InChI=1S/C5H5N5O.C5H4N4O2.C5H12O11P2/c6-5-9-3-2(4(11)10-5)7-1-8-3;10-4-2-3(7-1-6-2)8-5(11)9-4;6-1-2-3(7)4(15-17(8,9)10)5(14-2)16-18(11,12)13/h1H,(H4,6,7,8,9,10,11);1H,(H3,6,7,8,9,10,11);2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t;;2-,3-,4-,5?/m..1/s1.
What are the key properties of 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate?
2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 613.33 g/mol, XLogP of -4.18, 5 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;3,7-dihydropurine-2,6-dione;[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-phosphonooxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 175093240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).