2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H26N10O8 — CID 135538651

About 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 135538651) has the molecular formula C19H26N10O8 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 135538651
• Molecular Formula: C19H26N10O8
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
• InChI: InChI=1S/C10H13N5O4.C9H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/t6-,7+,8+;/m0./s1
• InChIKey: OGCFPGMCKGCCAE-HNPMAXIBSA-N
• XLogP: -2.17
• TPSA: 272.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 135538651) is 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is OGCFPGMCKGCCAE-HNPMAXIBSA-N. The full InChI is InChI=1S/C10H13N5O4.C9H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8;10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,6-8,16H,2,4H2,1H3,(H,12,17,18);3,5,15-16H,1-2,4H2,(H3,10,12,13,17)/t6-,7+,8+;/m0./s1.

What are the key properties of 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 522.48 g/mol, XLogP of -2.17, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135538651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).