[(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C19H35N7O11P2 — CID 164801968

About [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 164801968) has the molecular formula C19H35N7O11P2 and a molecular weight of 599.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 164801968
• Molecular Formula: C19H35N7O11P2
• Molecular Weight: 599.48 g/mol
• Exact Mass: 599.19
• IUPAC Name: [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: NC(N)=NCCCC/N=c1\nc(N)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC1CCCCO1
• InChI: InChI=1S/C19H35N7O11P2/c20-13-6-9-26(19(25-13)24-8-3-2-7-23-18(21)22)17-16(36-14-5-1-4-10-33-14)15(37-39(30,31)32)12(35-17)11-34-38(27,28)29/h6,9,12,14-17H,1-5,7-8,10-11H2,(H2,20,24,25)(H4,21,22,23)(H2,27,28,29)(H2,30,31,32)/t12-,14?,15-,16-,17-/m1/s1
• InChIKey: LFWWBSUFHGVLDC-RFGVJUNNSA-N
• XLogP: -1.18
• TPSA: 281.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 164801968) is [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is NC(N)=NCCCC/N=c1\nc(N)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OC1CCCCO1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is LFWWBSUFHGVLDC-RFGVJUNNSA-N. The full InChI is InChI=1S/C19H35N7O11P2/c20-13-6-9-26(19(25-13)24-8-3-2-7-23-18(21)22)17-16(36-14-5-1-4-10-33-14)15(37-39(30,31)32)12(35-17)11-34-38(27,28)29/h6,9,12,14-17H,1-5,7-8,10-11H2,(H2,20,24,25)(H4,21,22,23)(H2,27,28,29)(H2,30,31,32)/t12-,14?,15-,16-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 599.48 g/mol, XLogP of -1.18, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[4-amino-2-[4-(diaminomethylideneamino)butylimino]pyrimidin-1-yl]-4-(oxan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 164801968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).